May 2024 – Page 4 – Pu catalyst

stearic acid

Structural formula

Business number	018D
Molecular formula	C18H36O2
Molecular weight	284.48
label	stearic acid, n-octadecanoic acid, Carboxylic acid C18, Proviscol wax, n-Octadecanoic acid, accelerator, acidic solvent

Numbering system

CAS number:57-11-4

MDL number:MFCD00002752

EINECS number:200-313-4

RTECS number:WI2800000

BRN number:608585

PubChem number:24899616

Physical property data

1. Properties: white waxy transparent solid or yellowish waxy solid. Can be dispersed into powder with slight butter smell.

2. Relative density (g/mL, 20/4℃): 0.9408

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 67~69

5. Boiling point (ºC, normal pressure): 183~184 (133.3pa)

6. Boiling point (ºC, 5.2kPa): 360

7. Refractive index _(n²⁰_D): 1.455

8. Flash point ( ºC):＞110

9. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -11446.9

10. Gas phase standard claim Heat (enthalpy) (kJ·mol^-1): -781.2

11. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -11343.4

12. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -884.7

13. Crystal phase Phase standard combustion heat (enthalpy) (kJ·mol^-1): -11280.4

14. Crystal phase standard claim heat (enthalpy) (kJ·mol^-1): -947.7

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion lower limit (%, V/V): Undetermined

19. Solubility: Insoluble in water, slightly soluble in cold ethanol, and easier to dissolve when heated. Slightly soluble in acetone and benzene, easily soluble in ether, chloroform, hot ethanol, carbon tetrachloride and carbon disulfide.

Toxicological data

Intravenous injection of mice and ratsLC50: (23±0.7)mg/kg, (21.5±1.8)mg/kg.

Ecological data

None

Molecular structure data

1. Molar refractive index: 87.00

2. Molar volume (cm³/mol): 320.2

3. Isotonic specific volume (90.2K ): 770.0

4. Surface tension (dyne/cm): 33.4

5. Polarizability (10^-24cm³): 34.49

Compute chemical data

1. Reference value for calculation of hydrophobic parameters (XlogP): 7.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 16

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 37.3

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 202

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. The pure product is a soft white piece with gloss.

2. Slightly soluble in cold water, soluble in alcohol and acetone, easily soluble in benzene, chloroform, ether, carbon tetrachloride, Carbon disulfide, amyl acetate and toluene, etc. Non-toxic.

3. Exists in flue-cured tobacco leaves, burley tobacco leaves, oriental tobacco leaves and smoke.

4. It is the fatty acid that makes up stearin.

Storage method

1.200 type stearic acid is packed in cardboard boxes. Type 800 stearic acid is packed in woven bags lined with plastic bags. Store in a cool and ventilated place.

2. This product can be packed in cardboard boxes or woven bags lined with plastic bags. The net weight of each box (bag) is 25kg or 50kg.

3. Store in a cool, dry, ventilated place, and be careful to keep away from fire sources and oxidants. Store and transport according to general chemical regulations.

Synthesis method

1. Stearic acid is a fatty acid widely found in nature. Almost all oils contain stearic acid in varying amounts. , the content in animal fat is relatively high, such as butter, the content can reach 24% , the content of vegetable oil is less, and tea oil is 0.8%, palm oil is6%, but the content in cocoa butter is as high34%. There are two main production methods for industrial stearic acid: fractionation method and pressing method. A decomposing agent is added to the hardened oil, and then hydrolyzed to obtain crude fatty acids, which are then washed, distilled, and decolorized to obtain the finished product. At the same time, glycerol is produced as a by-product.
(1) Fractional distillation method Add 6t of cottonseed oil hardened oil to the hydrolysis pot , hydrolyzing agent stearicresolsulfonic acid and stearic naphthalenesulfonic acid 120kg. After steam is introduced until the oil layer is transparent, add 4200kg of water. Continue to heat to boiling, react under normal pressure for 7.5 hours, clarify for 0.5 hours, and separate the lower layer of glycerol water. After that, add 120kg of hydrolyzing agent, add steam and heat until the oil layer is transparent, add 3600kg of water, and react for about 10 hours. The end point of hydrolysis is when the mixed acid value reaches above 190mgKOH/g. After that, it was clarified for 0.5h, and after separating the glycerol water, 7g of salt and 3600kg of water were added for washing. Then use 14kg of salt and 4200kg of water for secondary water washing. After the first step of washing, it was clarified for 0.5h, and after the second step of washing, it was clarified for 2h. After the lower layer of acidic water is separated, take the upper layer of mixed fatty acids and set aside. Add 2000kg of mixed fatty acids into the distillation kettle and proceed Fractional distillation under reduced pressure, the kettle temperature is 250-255°C, the tower temperature is 210-220°C, the top temperature is 200-210°C, and the residual pressure at the top of the tower is 0.53-0.93kpa. After the feeding, discharging and discharging reaches a balance, it switches to continuous operation, with 100% feeding, 40% discharging and 60% discharging. The raw materials are used to make tertiary stearic acid. After the iodine value of the discharging material is analyzed to be below 2mgl/100g, 1000kg stearic acid and 3kg 92.5% sulfuric acid are put into the pickling pot in sequence, and boiled for washing. After cutting off the acid feet, put 450kg of stearic acid into a decolorizing pot and heat it to 190°C. Add 150ml of chemical soda ash and 11kg of dry clay, and then decolorize at about 105°C under reduced pressure and stirring for about 45 minutes. After filtering and pouring molding�That is, first-level stearic acid is obtained. The glycerin water separated during the hydrolysis process is neutralized with milk of lime at 80-100℃ , refined glycerol can be obtained through processes such as suction filtration concentration, pressure filtration, vacuum distillation, activated carbon decolorization and filtration pressure. (2) Pressing method uses animal and vegetable oils as raw materials, in a hydrolyzing agent (such as zinc oxide) First-grade stearic acid can be obtained through high-pressure hydrolysis, washing, vacuum distillation, pressing, bleaching and crystallization in the presence of alcohol. (3)In the presence of decomposing agents (sulfonated mixtures such as benzene and naphthalene), the hardened oil, tallow or mutton fat is hydrolyzed, and then acidified, distilled, pressed, and pickled to obtain the finished product.
(4)． Using oleic acid hydrogenation method.
(5). It is produced by using the C10~C20 and C18~C20 fractions of synthetic fatty acids as raw materials, melting, pickling (using 1% sulfuric acid) casting, pressing, melting, pickling, and dehydration and crystallization. 2. Tobacco: OR, 44; FC, 9, 15, 18, 41, 43, 50; OR, 26; BU, OR, 18; BU, 9; OR, 19.

Purpose

1.200 stearic acid can be used as the activator of vulcanization accelerator for high-grade rubber products, the main raw material of polyvinyl chloride soap stabilizer, the main raw material of cosmetic cream and cold cream, the raw material of high melting point grease and waterproofing agent, and polishing paste. It is the main raw material for lubricating polishing agents and release lubricants for textiles, printing and dyeing, leather and wax paper, and raw materials for cultural supplies such as copy paper, pencils and crayons.
Type 800 stearic acid can be used as a vulcanization accelerator and activator for general rubber products, the main raw material of polishing paste, the main raw material of soap-based grease, and the raw material of stationery. 2.Stearic acid is a fatty acid widely present in nature. Almost all oils contain stearic acid in varying amounts. In addition to being used as an emulsifier for oil-based drilling fluids, it is also used as a vulcanization activator for natural rubber, synthetic rubber (except butyl rubber) and latex, and as a raw material for plastic plasticizers and stabilizers. It is used in medicine to prepare ointments, suppositories, etc., and is also used to make cosmetics, candles, waterproofing agents, polishes, etc. This product is used in the food industry as a lubricant, defoaming agent and raw material for food additives such as glyceryl stearate, sorbitan stearate and sucrose ester. 3.Used as a solvent for determining molecular weight. Preparation of stearates and esters, carbon black diffusing agents, active agents to promote acidification. 4.Used as an emulsifier for oil-based drilling fluids. It can also be used as lubricant and wetting agent in rubber industry and textile industry. 5.Widely used as base raw material for cosmetics such as cream, cold cream, hair cream, lotion, shampoo, etc.

Palmitic acid

Structural formula

Business number	018C
Molecular formula	C16H32O2
Molecular weight	256.43
label	Hexadecanoic acid, Palmitic acid, cetacetic acid, n-Hexadecanoic acid, Hexadecylic acid, Cetylic acid, Lubricants, softeners, acidic solvent

Numbering system

CAS number:57-10-3

MDL number:MFCD00002747

EINECS number:200-312-9

RTECS number:RT4550000

BRN number:607489

PubChem number:24898674

Physical property data

1. Characteristics: White, pearlescent scales.

2. Density (g/mL, 25/4℃): 0.8527

3. Relative density (25℃, 4℃): 0.8414⁸⁰

4. Melting point (ºC): 63

5. Boiling point (ºC, normal pressure): 351,271.5 (13.3kpa)

6. Boiling point (ºC, normal pressure): 351,271.5 (13.3kpa)

6. ºC, 13.3kPa): 267

7. Refractive index _(n⁶⁰_D): 1.43345

8. Refractive index at room temperature (n²⁰): 1.4309⁷⁰

9. Refractive index at room temperature (n²⁵): 1.4272⁸⁰

10. Gas phase standard combustion heat (enthalpy) (kJ·mol^-1): -10132.4

11. Gas phase standard claimed heat (enthalpy) (kJ·mol^-1): -737.2

12. Liquid phase standard combustion heat (enthalpy) (kJ·mol^-1): -10031.1

13. Liquid phase standard claims heat (enthalpy) (kJ·mol^-1): -838.5

14. Crystalline phase standard combustion heat (enthalpy) (kJ·mol^-1): -9977.96

15. Crystalline phase standard claimed heat (enthalpy) (kJ ·mol^-1): -891.48

16. Crystal phase standard entropy (J·mol^-1·K^-1): 452.37

17. Crystal phase standard formation free energy (kJ·mol^-1): -315.10

18. Explosion lower limit (% ,V/V): Undetermined

19. Solubility: Insoluble in water, slightly soluble in cold alcohol and petroleum ether, easily soluble when heated, soluble in ethanol, easily soluble in ether, chloroform and Acetic acid only dissolves 0.00072g in 100ml of water.

20 Flash point (ºC): >110

Toxicological data

1. Skin or eye irritation: human, skin contact, standard Draize test, 75mg/3D, mild reaction 2. Acute toxicity: Rat oral LD50: >10mg/kg; Mouse intravenous LC50: 57mg/kg

3. Carcinogenicity: Mouse transplantation TCLo: 1000mg/kg

Ecological data

General Notes

Generally not hazardous to water

Do not discharge materials into the surrounding environment without government permission.

Molecular structure data

1. Molar refractive index: 77.73

2. Molar volume (cm³/mol): 287.3

3. Isotonic specific volume (90.2K ): 690.5

4. Surface tension (dyne/cm): 33.3

5. Polarizability (10^-24cm³): 30.81

Compute chemical data

1. Reference value for calculation of hydrophobic parameters (XlogP): 6.4

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 14

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 37.3

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 178

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. It is a white solid at room temperature and has the properties of saturated fatty acid. Insoluble in water, soluble in ether, petroleum ether, chloroform and other organic solvents.

2. This product is low in toxicity and irritating. Mice were intravenously injected with LD5057mg/kg. Operators should wear protective equipment.

3. Exist in flue-cured tobacco leaves, burley tobacco leaves, oriental tobacco leaves, and smoke.
　

Storage method

1. Packed in cardboard boxes or woven bags lined with plastic bags. Store in a cool, dry and ventilated place. Be careful to keep away from sources of fire and oxidants

2. Packed in cardboard boxes or woven bags lined with plastic bags, with a net weight of 25kg or 50kg per box (or bag). Store in a cool, dry and ventilated place, keep away from sources of fire and oxidants.
Storage and transportation in accordance with general chemical regulations.

Synthesis method

1. It is widely found in nature and can be found in almost all oils in varying amounts. Palmitic acid component. In my country’s specialty tallow tree oil, the content of palmitic acid can be as high as60%Above, while the content of palm oil in palm tree fruits is about40%, but the content in vegetable oil is insufficient2%. Palmitic acid is obtained by hydrolyzing tallow oil or palm oil, fractionating, and pressing to separate unsaturated fatty acids, and then recrystallizes them. The general melting point of commercially available palmitic acid is57.5-62.5 span>℃.

2.Use suet or palm oil through hydrolysis and acidification,Palmitic acid can be obtained by separating unsaturated fatty acids, and then pure palmitic acid can be obtained by recrystallization.

3.Put the mixed fatty acids of rice bran oil, coconut oil, palm kernel oil, etc. through vacuum Produced by fractional distillation.

4. Tobacco: OR, 44; FC, 9, 15, 18, 41, 43, 50; OR, 18, 26; BU, 9, 18, 26.

Purpose

1. Mainly used in the production of soaps, candles, lubricants, softeners and synthetic detergents raw materials for the agent.

2.For the preparation of palmitate. Used as a waterproofing agent.

Bromodichloromethane

Structural formula

Business number	01JC
Molecular formula	CHBrCl2
Molecular weight	163.83
label	Bromodichloromethane, Dichloromethane, Bromodichloromethane, Bromodichloromethane, Bromodichloromethane, Dichlorobromomethane, Monobromodichloromethane, Halogenated hydrocarbon solvents, aliphatic compounds

Numbering system

CAS number:75-27-4

MDL number:MFCD00000824

EINECS number:200-856-7

RTECS number:PA5310000

BRN number:1697005

PubChem number:24863010

Physical property data

1. Properties: colorless liquid.

2. Relative density (g/mL, 20/4℃): 1.980

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): -55

5. Boiling point (ºC, normal pressure): 87

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index (20ºC): 1.4967

8. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -48.8

9. Gas phase standard entropy (J·mol^-1·K^-1): 316.30

10. Gas phase standard generation Free energy (kJ·mol^-1): -32.8

11. Gas phase standard hot melt (J·mol^-1·K^-1): 67.62

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Oil-water (octanol/water) partition coefficient Logarithmic value of p>

19. Solubility: Soluble in ethanol, ether, acetone, benzene, chloroform, slightly soluble in water.

Toxicological data

Harmful if taken orally. Irritating to eyes, respiratory system and skin. There is the possibility of irreversible damage to the body. The oral LD50 of male and female mice is 450mg/kg and 900mg/kg.

Ecological data

None

Molecular structure data

1. Molar refractive index: 24.07

2. Molar volume (cm³/mol): 81.3

3. Isotonic specific volume (90.2K): 198.3

4. Surface tension (dyne/cm): 35.3

5. Polarizability (10^-24cm³): 9.54

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.4

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 13.5

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

There is the possibility of irreversible damage to the body. Protective clothing and gloves should be worn when using.

Storage method

This product should be sealed and stored in a cool, dark place.

Synthesis method

None

Purpose

Used as solvent and organic synthesis intermediate.

L-(-)-malic acid

Structural formula

Business number	02CK
Molecular formula	C4H6O5
Molecular weight	134.09
label	S(-)-2-hydroxysuccinic acid, L-butanoldioic acid, L-hydroxysuccinic acid, L-hydroxysuccinic acid, S-(-)-malic acid, L-maleic acid, S(-)-hydroxysuccinic acid, S(-)-2-Hydroxysuccinic acid, S(-)-Malic acid, Natural apple acid, Butanedioic acid, food additives, sour agent, sourness modifier, preserver, pH adjuster, acidic solvent

Numbering system

CAS number:97-67-6

MDL number:MFCD00064213

EINECS number:202-601-5

RTECS number:ON7175000

BRN number:1723541

PubChem number:24847101

Physical property data

1. Characteristics: colorless crystals with a special fruity sour taste.

2. Density (g/mL, 20℃): 1.60

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 101-103

5. Boiling point (ºC, normal pressure): 306.4

6. Boiling point (ºC, KPa): 140 (decomposition)

7. Refractive index: -6.5

8. Flash point (ºC): 220

9. Specific rotation (º): -2

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg,ºC): Not determined

12. Saturated vapor pressure ( kPa, ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/ V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: Easily soluble in water, soluble in ethanol, ether, Methanol, acetone, insoluble in benzene.

Toxicological data

None

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 25.20

2. Molar volume (cm³/mol): 81.6

3. Isotonic specific volume (90.2K ): 248.9

4. Surface tension (dyne/cm): 86.2

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. PolarizationRate: 9.99

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.3

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

4. Number of rotatable chemical bonds: 3

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 94.8

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 129

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 1

12. Uncertain number of atomic stereocenters: 0

13. Determine the chemical bond configuration Number of centers: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with alkalis, oxidants, reducing agents, alkali metals, and amines.

2. Exist in flue-cured tobacco leaves, burley tobacco leaves and smoke.

3. Naturally found in immature apple, hawthorn, and grape juice.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Protect from direct sunlight. The packaging is sealed. It should be stored separately from alkali metals, oxidizing agents and reducing agents, and avoid mixed storage. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.

Synthesis method

1. Microorganisms (or enzymes) convert fumaric acid to produce L-malic acid

Microorganisms such as Brevibacterium flavum and Brevibacterium ammoniagenes can all convert fumaric acid. It is malic acid. First, the raw material fumaric acid and calcium carbonate are reacted to generate calcium fumarate, which is then processed through a conversion column (37°C) to generate calcium malate. After extraction, L-malic acid is obtained, and the conversion rate can reach 98%.

2. One-step fermentation of a single strain to produce L-malic acid

Aspergillus oryzae, Aspergillus parasiticus, Aspergillus flavus and other microorganisms can ferment sugar raw materials to produce L-malic acid, using rice sugar As raw material, Aspergillus flavus (ASP Flavus UVT3) was used and fermented in a 500L fermentation tank with ventilation and stirring for 40 hours. The acid production rate was 4.4%~4.95%, and the sugar conversion rate was 68%~75%.

3. Two-step mixed fermentation to produce L-malic acid

First, the rootless root enzyme R25 is cultured in a medium containing 12% glucose to accumulate fumaric acid , and then inoculate Proteus vulgaris P1 and continue fermentation for 2 days, the production of L-malic acid can reach 5.2~5.48g/100ml, and the sugar conversion rate is 86.7%~91.3%. Using 18% dried potato powder can replace the culture medium containing 12% glucose, and the production of L-malic acid can reach 5.47g/100ml.

The fermentation broth is diluted and filtered. The clear liquid is concentrated under reduced pressure, cooled and crystallized to obtain calcium malate. It is hydrolyzed with sulfuric acid to obtain L-malic acid, which is exchanged with 732 resin. The eluent is then used with 301 anion resin. Exchange the malic acid serum. Finally, the finished product is obtained by concentration under reduced pressure, cooling and crystallization, and recrystallization.

Reaction process:

4. 1. Isolate malic acid from immature apples; industrially, it is mainly produced by catalytic oxidation of benzene to generate maleic anhydride, and then reacting with water under high temperature and pressure.

Purpose

1. Malic acid is an internationally recognized safe food additive used as a sour agent, preservative and pH adjuster. Its sour taste is soft and long-lasting, and its sour taste is 20% stronger than citric acid. It can be used in various types of food and can be used in appropriate amounts according to production needs.

2. Used in the manufacture of esters; used as complexing agents and flavoring agents. Used as food additives and pharmaceutical raw materials.

3. It is widely used in fruity flavors and is a good product for preparing refreshing drinks and ice cream.

Diethyl sec-butylmalonate

Structural formula

Business number	01TK
Molecular formula	C11H20O4
Molecular weight	216.27
label	2-Sec-butylmalonate diethyl ester, 2-sec-butyl-malonic acid diethyl ester, sec-Butylmalonic Acid Diethyl Ester

Numbering system

CAS number:83-27-2

MDL number:MFCD00015194

EINECS number:201-463-3

RTECS number:None

BRN number:1709561

PubChem ID:None

Physical property data

1. Properties: colorless liquid

2. Density (g/mL, 25/4℃): Uncertain

3. Relative vapor density (g/mL, Air=1): Uncertain

4. Melting point (ºC): Uncertain

5. Boiling point (ºC, normal pressure): 110℃ (2.4kPa).

6. Boiling point (ºC, 5.2kPa): Uncertain

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Specific rotation (º): Uncertain

10. Autoignition point or ignition temperature (ºC): Uncertain

11. Vapor pressure (kPa, 25ºC): Uncertain

12. Saturated vapor pressure (kPa, 60ºC): Uncertain

13. Heat of combustion (KJ/mol): Uncertain

14. Critical temperature (ºC): Uncertain

15. Critical pressure (KPa): Uncertain

16. Oil-water (octanol/water) partition coefficient Log value: Uncertain

17. Explosion upper limit (%, V/V): Uncertain

18. Explosion lower limit (%, V/V): Uncertain

19. Solubility: Uncertain.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 56.47

2. Molar volume (cm³/mol): 217.8

3. Isotonic specific volume (90.2K ): 514.0

4. Surface tension (dyne/cm): 31.0

5. Polarizability (10^-24cm³): 22.38

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 8

5. Number of tautomers: none

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 15

8. Surface charge: 0

9. Complexity: 195

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters:1

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of stereocenters of chemical bonds: 0

15. Number of covalent bond units :1

Properties and stability

None

Storage method

Should be sealed, dry and protected from light.

Synthesis method

Derived from the reaction of diethyl malonate and 2-bromobutane. The reaction was carried out in the presence of sodium ethoxide, the reaction was exothermic, and the reaction was stirred and refluxed for 48 h. The finished product is obtained through vacuum distillation with a yield of 83-84%.

Purpose

Organic synthesis intermediates.

Cetyltrimethylammonium bromide

Structural formula

Business number	018B
Molecular formula	C19H42BrN
Molecular weight	364.46
label	Cetrimonium bromide, Cetyltrimethylammonium bromide, CTAB, Palmityltrimethylammonium bromide, Cetyltrimethylammonium bromide; cetyltrimethylammonium bromide, Bactericidal algaecide

Numbering system

CAS number:57-09-0

MDL number:MFCD00011772

EINECS number:200-311-3

RTECS number:BQ7875000

BRN number:3598189

PubChem number:24895846

Physical property data

1. Properties: white microcrystalline powder. It is a quaternary ammonium salt. Hygroscopic. Stable in acidic solutions.

2. Density (g/mL, 25/4℃): Undetermined

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 237～243

5. Boiling point (ºC, normal pressure): Undetermined

6. Boiling point (ºC, 5.2kPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (kPa, 25ºC): Not determined

12. Saturated vapor pressure (kPa, 60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Log value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit ( %, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: soluble in 10 parts of water, easily soluble It is slightly soluble in acetone and almost insoluble in ether and benzene.

Toxicological data

1. Skin or eye irritation: mice, skin contact, open irritation test, 50mg/1H; rabbits, eye contact, standard Draize test, 450mg, strong reaction 2. Acute toxicity: rat oral LD50: 410mg/kg ; Rat intravenous LD50: 44mg/kg; Mouse intraperitoneal LC50: 106mg/kg; Mouse intravenous LD50: 32mg/kg; Rabbit intraperitoneal LD50: 125mg/kg; Rabbit subcutaneous LD50: 125mg/kg; Guinea pig subcutaneous LD50: 100mg/ kg3, other multiple dose toxicity: Oral TDLo in rats: 16380mg/kg/1Y-C4, Reproductive toxicity: Intraperitoneal TCLo in female mice: 10500ug/kg, conception after 8 days; Intraperitoneal TCLo in female mice: 35mg/kg, conception after 8 days; TDLo: 10500ug/kg, conception occurs after 10 days; abdominal TCLo of female mice: 35mg/kg, conception occurs after 12 days

Ecological data

Irritating and corrosive to skin and eyes.

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): None

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 1

4. Number of rotatable chemical bonds: 15

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 181

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 2

Properties and stability

1. Cannot be blended with anions.

2.It is not suitable to heat above 120℃ for a long time.

Storage method

Store in a cool, dry place and seal.

Synthesis method

1. First, cetyl alcohol and bromine are reacted under the catalysis of red phosphorus to prepare cetyl bromide, and then react with trimethylamine quaternary ammonium. .

2. Heat the cetyl alcohol and red phosphorus in a water bath with stirringMix After dissolving, add bromine dropwise, and control the temperature not to exceed 100°C. After the addition is completed, raise the temperature to 100°C to catch the hydrogen bromide gas, then cool, pour the reaction solution into water, stir until the temperature is 30~40°C, and let it stand for a while. layer, collect the oil layer, wash with 5% sodium carbonate solution until neutral, dry with anhydrous sodium sulfate, filter and distill the filtrate under reduced pressure, collect the 191-210°C fraction under 1.33MPa, which is hexadecane bromide. First, pass the trimethylamine gas generated by heating the trimethylamine aqueous solution into filtered industrial acetone to make a trimethylamine acetone solution (67g trimethylamine is absorbed per liter of acetone), and then add a mixture of hexadecane bromide and acetone (bromide Hexadecane: acetone = 1kg: 1L). After mixing evenly, slowly heat to 30°C for half an hour and then slowly heat to 40°C. Then cool the crystallization, filter it, drain it, wash the crystallization once with acetone, drain it again, and dry it at 80°C, which is the finished product.
The process reaction formula is:

4.Mainly adopt quaternization method. Using cetyl alcohol and hydrobromic acid as raw materials, in the presence of a sulfuric acid catalyst, the bromination reaction is first carried out to generate hexadecyl bromide, which is then quaternized with trimethylamine.

5.There are two synthesis methods for trimethylhexadecyl ammonium bromide. Prepare trimethylamine into an acetone solution, add hexadecane bromide dropwise under stirring, insulate and react for 1 hour, cool, crystallize, purify, spin and dry to obtain the product. The reaction formula is as follows:

It can also be produced by quaternization reaction of cetyldimethylammonium and methyl bromide. The response is as follows:

Purpose

1. Colorimetric or photometric determination of antimony and tin. Intestinal glucose absorption inhibitor. Phase transfer catalyst for aromatic hydrocarbon reduction and olefin epoxidation. Surfactant. Fungicides. Disinfectants.

2.It can be used as a bactericidal algaecide, slime stripper and cleaning agent in the water treatment industry. It has good effects on various greases in the water. Emulsification. It has good compatibility with cationic, nonionic and zwitterionic surfactants. Its antimicrobial performance is equivalent to that of geranil, and it can be used for microbial control and cleaning of circulating water systems. It has a good killing effect on heterotrophic bacteria, iron bacteria, and sulfate-reducing bacteria. Normally, its usage concentration is 50~100mg/L.

3.Cationic surfactant. Mainly used as bactericide, softener, emulsifier and antistatic agent in cosmetics. When used in hair conditioner, it can be adsorbed on the surface of the hair to form a monomolecular film, making the hair fluffy, soft and giving it a natural luster. It can also suppress the static electricity generated by friction on the hair surface, making the hair easy to comb. Since skin, hair and bacteria all have negative charges, they can be firmly adsorbed on cationic active groups to achieve moisturizing, conditioning, sterilizing and antistatic effects.

4.Used as a bactericide, disinfectant and antiseptic. It can also be used as a micellar solubilization spectrophotometric reagent. make upThe maximum allowable content in products is 0.1%, and that of deodorants is 0.05% to 0.1%.

5.Cationic surfactant, used in alkaline degreasing fluids and alkaline electroplating solutions.

2-bromopropane

Structural formula

Business number	01JB
Molecular formula	C3H7Br
Molecular weight	122
label	Aliphatic halogenated derivatives

Numbering system

CAS number:75-26-3

MDL number:MFCD00000147

EINECS number:200-855-1

RTECS number:TX4111000

BRN number:741852

PubChem number:24892020

Physical property data

1. Properties: colorless or light yellow liquid^[1]

2. Melting point (℃): -89^[2]

3. Boiling point (℃): 59~60^[3]

4. Relative density (water=1): 1.30^[4]

5. Relative vapor density (air=1): 4.24^[5]

6. Saturated vapor pressure (kPa): 23.275 (20℃)^[6]

7. Heat of combustion (kJ/mol): -2049.9^[7]

8. Critical pressure (MPa): 5.51^[8]

9. Octanol/water partition coefficient: 2.14^[9]

10. Flash point (℃): 1 (CC) ^[10]

11. Explosion limit (%): 7^[11]

12. Lower explosion limit (%): 4^[12]

13. Solubility: slightly soluble in water, soluble in ethanol and ether , benzene, carbon tetrachloride, slightly soluble in acetone. ^[13]

14. Heat of evaporation (KJ/kg, 58.6ºC): 231.07

15. Heat of fusion (KJ/kg, -89.0ºC ): 27.34

16. Heat of formation (KJ/mol): -125.2

17. Solubility parameter (J·cm^-3)^0.5: 17.068

18. van der Waals area (cm²·mol^-1): 6.890×10⁹

19. van der Waals volume (cm³·mol^-1): 48.520

20 .Liquid phase standard claimed heat (enthalpy) (kJ·mol^-1): -130.5

21. Liquid phase standard hot melt (J·mol^-1·K^-1): 142.2

22. Gas phase standard claims heat (enthalpy) (kJ·mol^-1): -99.4

23. Gas phase standard entropy (J·mol^-1·K^-1): 316.13

24. Gas phase standard Free energy of formation (kJ·mol^-1): -29.5

25. Gas phase standard hot melt (J·mol^-1·K^-1)：88.99

Toxicological data

1. Acute toxicity

Mouse abdominal LD50: 4837mg/kg;

Mammal inhalation LC50: 36 gm/m3;

2. Others Multiple dose toxicity data

Rat inhalation TCLO: 172 gm/m3/30M/1W-I;

3. Reproductive toxicity

Rat abdominal TDLO: 18900 mg/kgSEX/DURATION;

4.Acute toxicity^[14] LC50: 31171ppm (mouse inhalation, 4h)

Ecological data

1. Ecotoxicity No information available

2. Biodegradability^[15] MITI-I test, initial concentration 100ppm, sludge concentration 30ppm, 83% degradation after 4 weeks.

3. Non-biodegradability^[16] In the air, when the hydroxyl radical concentration is 5.00×105 pieces/cm³, the degradation half-life is 18 days (theoretical). At 25°C, when the pH value is 7, the hydrolysis half-life is 2.1d.

Molecular structure number�

1. Molar refractive index: 23.63

2. Molar volume (cm³/mol): 91.6

3. Isotonic specific volume (90.2K ): 201.0

4. Surface tension (dyne/cm): 23.1

5. Polarizability (10^-24cm³): 9.37

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 0

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 0

7. Number of heavy atoms: 4

8. Surface charge: 0

9. Complexity: 10.8

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[17] Stable

2. Incompatible substances^[18] Strong oxidants, strong acids, strong bases

3. Conditions to avoid contact^[19] Heating

4. Polymerization hazard^[20] No polymerization

5. Decomposition products^[21] Hydrogen bromide

Storage method

Storage Precautions^[22] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature should not exceed 37℃. Keep container tightly sealed. They should be stored separately from oxidants, acids, and alkalis, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Obtained from the reaction of isopropyl alcohol and hydrobromic acid. Slowly add isopropyl alcohol to concentrated sulfuric acid under cooling, control the temperature below 30°C, add hydrobromic acid after the addition, slowly heat to reflux for 4 hours, and then distill until oil beads appear. The resulting crude product is divided into Wash with concentrated sulfuric acid, water and 5% sodium carbonate, then dry with anhydrous sodium carbonate, filter and fractionate. Collect the 58.5-60.5°C fraction as the finished product. There is also the isopropyl alcohol-sodium bromide method.

Purpose

Used in the synthesis of drugs, dyes and other organic compounds. ^[23]

itaconic acid

Structural formula

Business number	02CJ
Molecular formula	C5H6O4
Molecular weight	130.1
label	methylene succinic acid, methinesuccinic acid, 2-Propylene-1,2-dicarboxylic acid, methylene succinic acid, Methyl succinic acid, Methylenesuccinicaci, 3-Carboxy-3-butenoic acid, 2-Propene-1,2-dicarboxylic acid, Propylenedicarboxylic acid, sour agent, pH regulator, metal chelating agents, acidic solvent

Numbering system

CAS number:97-65-4

MDL number:MFCD00004260

EINECS number:202-599-6

RTECS number:None

BRN number:1759501

PubChem number:24881763

Physical property data

1. Properties: white crystalline powder, with special odor and hygroscopicity.

2. Density (g/mL, 20℃): 1.632

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): 175

5. Boiling point (ºC, normal pressure): 268 (sublimation)

6. Crystal phase standard combustion heat (enthalpy) (kJ ·mol^-1): -1983.93

7. Crystal phase standard claims heat (enthalpy) (kJ·mol^-1): -841.11

8. Flash point (ºC): 198.7

9. Specific rotation (º): Undetermined

10. Autoignition point or ignition temperature (ºC ): 800

11. Vapor pressure (mmHg, ºC): Undetermined

12. Saturated vapor pressure (kPa, ºC): Undetermined

13 . Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Logarithmic value of oil-water (octanol/water) partition coefficient: Undetermined

17. Explosion upper limit (%, V/V): Undetermined

18. Explosion Lower limit (%, V/V): Undetermined

19. Solubility: Slightly soluble in benzene, chloroform, ether, petroleum ether, carbon disulfide, soluble in water, ethanol, and acetone.

Toxicological data

None

Ecological data

This substance is harmful to the environment, and special attention should be paid to the pollution of water bodies.

Molecular structure data

1. Molar refractive index: 27.91

2. Molar volume (cm³/mol): 95.2

3. Isotonic specific volume (90.2K ): 259.8

4. Surface tension (dyne/cm): 55.4

5. Polarizability (10-24cm3): 11.06

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -0.1

2. Number of hydrogen bond donors: 2

3. �Number of bonded receptors: 4

4. Number of rotatable chemical bonds: 3

5. Number of tautomers:

6. Topological molecular poles Physical surface area (TPSA): 74.6

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 158

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Number of uncertain atomic stereocenters: 0

13. The number of determined stereocenters of chemical bonds: 0

14. The number of uncertain stereocenters of chemical bonds: 0

15. The number of covalent bond units: 1

Properties and stability

1. Avoid contact with alkalis and oxidants.

2.This product has low toxicity and is not harmful to health, but its vapor is toxic. During production, equipment should be sealed and operators should wear protective gear.

3. The chemical properties are relatively active and can be polymerized by itself or with different numbers of other monomers such as propylene. Polymerization of nitriles, styrene, etc. The vapor is toxic and can easily decompose if overheated.

4. Exist in smoke.

Storage method

Sealed packaging. Store in a cool, dry place away from light. It needs to be put into paper buckets lined with plastic bags and stored tightly. Pay attention to moisture, heat and oxidation protection. Store and transport according to general chemical regulations.

Synthesis method

1. There are two types of chemical synthesis methods and industrial fermentation methods. Most manufacturers use industrial fermentation methods for production. The fermentation method mainly uses starch, sucrose, molasses, sawdust, rice straw and other agricultural and sideline products as raw materials, uses sugar as the culture medium, adds nitrogen sources and inorganic salts, and uses Aspergillus terreus as the strain. After two days of fermentation, it is filtered, concentrated, decolorized, and crystallized. , obtained by drying.

2.Heat the concentrated citric acid aqueous solution to 280~300℃ under reduced pressure (4.0~5.3kPa) to decompose itaconic anhydride and itaconic acid, and then separate and extract itaconic acid from them.

3. Synthesized from propargyl chloride, carbon monoxide, carboxynickel and water.

Purpose

1. Can be used as sour agent, pH regulator, and metal chelating agent. It is an important intermediate in the chemical synthesis industry and can be used to produce synthetic resins, rubber, plastics, lubricant additives, boiler descalers, adhesives, detergents, herbicides, etc. Its esters are also important raw materials for plastic plasticizers.

2.In recent years, more and more research and applications have been conducted on the synthesis of copolymers using itaconic acid as a monomer. One of the important aspects is the use of itaconic acid as a monomer. Conic acid copolymer is used as water treatment agent and chemical cleaning agent. Itaconic acid and acrylic acid or methacrylic acid are polymerized by aqueous solution polymerization to obtain a copolymer with a relative molecular mass of 500 to 200,000. Copolymers with different relative molecular weights and compositions are different properties and uses.
Itaconic acid-acrylic acid copolymer (mass ratio 90:10) is used for online cleaning of circulating cooling water systems, and can effectively remove thick scale layers (0.01~1.7 mm thick). Hard scale containing 67% hydroxyapatite and 13% magnesium silicate adhered to the heating surface. It was treated with 100 mg/L itaconic acid-acrylic acid copolymer (mass ratio 90:10), and the scale removal rate reached 90%. When treated with sodium polyacrylate (average relative molecular weight: 4500), the scale removal rate was only 15.2%. Its descaling characteristics are: it can be carried out while the equipment is running normally, the cleaning conditions are mild, there is no need to add acid to lower the PH value, and the cleaning time is slightly longer (generally 10 to 60 days).

3. As a comonomer of polyacrylonitrile, its synthetic fibers can improve the dyeing properties of synthetic fibers. It can also be used to prepare plasticizers, lubricant additives, dispersion latex for coatings, etc.

6-acetamidocaproic acid

Structural formula

Business number	018A
Molecular formula	C8H15NO3
Molecular weight	173.21
label	6-Aminocaproic acid

Numbering system

CAS number:57-08-9

MDL number:MFCD00004424

EINECS number:200-310-8

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: white crystal .

2. Density (g/mL,25/4℃) ： Undetermined

3. Relative vapor density (g/mL,Air=1): Undetermined

4. Melting point (ºC): 104～105.5

5. Boiling point (ºC,Normal pressure): Undetermined

6. Boiling point (ºC,5.2kPa): Undetermined

7. Refractive index: not OK

8. Flashpoint (ºC): Undetermined

9. Specific optical rotation ( º): Undetermined

10. Spontaneous ignition point or ignition Combustion temperature (ºC): not OK

11. Vapor Pressure (kPa,25ºC): Undetermined

12. Saturated vapor pressure ( kPa,60ºC): Undetermined

13. Heat of combustion (KJ/mol): Undetermined

14. Critical temperature (ºC): Undetermined

15. Critical Pressure (KPa): Undetermined

16. Oil and water (octanol /Water) partition coefficient pair Value: Undetermined

17. Explosion upper limit (%,V/V): not OK

18. Lower explosion limit (%,V/V): not OK

19. Solubility: Not available Sure.

Toxicological data

None

Ecological data

None

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 44.30

2. Molar volume (m³/mol）：161.1

3. isotonic specific volume (90.2K):405.2

4. Surface tension (dyne/cm）：39.9

5. Polarizability（10^-24cm³):17.56

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.1

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 6

5. Number of tautomers: 2

6. Topological molecular polar surface area (TPSA):66.4

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 156

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of stereocenters: 0

13. Determine the number of stereocenters of chemical bonds: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be kept sealed.

Synthesis method

None

Purpose

Pharmaceutical intermediates.

Ethyl lactate

Structural formula

Business number	02CH
Molecular formula	C5H10O3
Molecular weight	118.13
label	2-Hydroxyethylpropionate, a-hydroxypropionate ethyl ester, Ethyl a-hydroxypropionate, Ethyl L-lactate, 2-Hydroxypropanoic acid ethyl ester, Flavors and fragrances

Numbering system

CAS number:97-64-3

MDL number:MFCD00004518

EINECS number:202-598-0

RTECS number:OD5075000

BRN number:1209448

PubChem number:24901084

Physical property data

1. Properties: colorless transparent liquid with slight odor. ^[1]

2. Melting point (℃): -26^[2]

3. Boiling point (℃): 154^[3]

4. Relative density (water = 1): 1.03^[4]

5. Relative vapor Density (air=1): 4.07^[5]

6. Saturated vapor pressure (kPa): 0.5 (25℃)^[6]

7. Heat of combustion (kJ/mol): -3190.1^[7]

8. Critical pressure (MPa): 3.86^[8]

9. Octanol/water partition coefficient: -0.18^[9]

10. Flash point (℃): 46.1 (CC )^[10]

11. Ignition temperature (℃): 400^[11]

12. Explosion upper limit ( %): 10.6^[12]

13. Lower explosion limit (%): 1.5^[13]

14. Dissolution Properties: Miscible with water, miscible in alcohols, esters, ketones, hydrocarbons, and oils. ^[14]

Toxicological data

1. Acute toxicity: rat oral LD50: >5mg/kg; rat peritoneal cavity LDL0: 1mg/kg; mouse oral LD50: 2500mg/kg; mouse subcutaneous LD50: 2500mg/kg; mouse Intravenous injection LD50: 600mg/kg; rabbit skin contact LD50: >5mg/kg; guinea pig muscle LDL0: 2605mg/kg;

2. Acute toxicity ^[15] LD50: 2500mg/kg (orally administered to mice)

3. Irritation No information available

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No information available

Molecular structure data

1. Molar refractive index: 28.48

2. Molar volume (cm³/mol): 112.4

3. Isotonic specific volume (90.2K ): 269.9

4. Surface tension (dyne/cm): 33.2

5. Polarizability (10-24cm3): 11.29

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 0.2

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 3

5. Number of tautomers: none

6. Topological molecule polar surface area 46.5

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 79.7

10. Number of isotope atoms: 0

11.��Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 1

13. Determine the number of chemical bond stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Stability^[16] Stable

2. Incompatible substances^[17] Strong oxidants, acids, alkalis

3. Polymerization hazard^[18] No polymerization

Storage method

Storage Precautions^[19] Store in a cool, ventilated warehouse. The storage temperature should not exceed 37°C and should be kept away from fire and heat sources. Keep container tightly sealed. They should be stored separately from oxidants, acids, and alkalis, and avoid mixed storage. Use explosion-proof lighting and ventilation facilities. It is prohibited to use mechanical equipment and tools that are prone to sparks. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Metal halide catalysis method. Using metal halide instead of concentrated sulfuric acid to catalyze the synthesis of ethyl lactate, the yield is 65%-71%.

2. Rare earth compound catalysis method. Add 0.22-0.33 mol of ethanol, 0.11 mol of lactic acid, 25 mL of water-carrying agent and rare earth compound (molar ratio to acid is 1:100) into the flask, reflux for 2.5-3 hours, and evaporate excess ethanol, water-carrying agent and rare earth compounds from the reaction solution. The unreacted lactic acid is then distilled under reduced pressure and the product is collected with a yield of 74%-79%.

3. Sulfuric acid catalysis method. Lactic acid is esterified with excess ethanol under the catalysis of sulfuric acid to obtain ethyl lactate; it can also be heated in carbon tetrachloride to effluent for 24 hours, distilled under normal pressure to recover excess ethanol, and then distilled under reduced pressure to obtain the finished product.

4. Solid acid catalysis method. The NaY molecular sieve is washed with water, dried, and burned at high temperature, and then stirred and impregnated with a certain concentration of NH4Cl solution to perform ion exchange. The NH4Y is filtered, washed, dried, and activated at 550°C to obtain the solid acid HY. Then add lactic acid, ethanol, benzene, and HY into the reaction bottle, HY/lactic acid (mass ratio) = 25/100, lactic acid/ethanol (molar ratio) = 1/3. After reflux and water separation reaction at 100-160°C for 8-10 hours, the esterification rate is over 60%.

5. Distillation esterification method. Add 225g of 80% lactic acid, 475Ml (380g) of 95% ethanol, 100mL of benzene, 2 mL of concentrated sulfuric acid and a little zeolite into the flask (1000 mL) of the water distillation device. Add the reaction solution until it boils. The steam (ethanol, benzene and water) passes through the distillation column and enters the condenser. The water layer is separated and then flows back to the distillation column. The temperature at the top of the column is stable at 64.9°C. When 240g of water layer is separated (which contains 119g of ethanol, 99g of water, and 22g of benzene), almost no water separates out. When the temperature at the top of the column rises to 68°C, the esterification is completed. After cooling the reaction solution, add 6 g of anhydrous sodium acetate to neutralize sulfuric acid, and perform distillation under reduced pressure. First, complete reflux for 1 hour, then under a vacuum of 2.45Kpa, control the reflux ratio to not less than 5, and the column top temperature to 58°C, to distill 226g of colorless and clear ethyl lactate, with a yield of 96%.

6. It is obtained by esterification of lactic acid and excess ethanol under the action of catalyst, and then refined.

Purpose

1. Mainly used for blending apple, pineapple, caramel, frankincense and other food flavors, and also used in wine flavors such as rum and liquor. Ethyl lactate is a food flavoring allowed in my country. Generally, it is 1000mg/kg in alcoholic beverages; 580-3100mg/kg in chewing gum; 71mg/kg in baked goods; 28mg/kg in candies; and 17mg/kg in cold drinks.

2. Used as a solvent for cellulose esters, resins, coatings, etc., and also used as perfume. ^[20]