PU Technology – Page 26

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]

Bromoform

Structural formula

Business number	01JA
Molecular formula	CHBr3
Molecular weight	252.73
label	Bromoform, Methyl tribromide, Tribromomethane, Formyltribromide, Aliphatic halogenated derivatives

Numbering system

CAS number:75-25-2

MDL number:MFCD00000128

EINECS number:200-854-6

RTECS number:PB5600000

BRN number:1731048

PubChem number:24863014

Physical property data

1. Properties: Colorless heavy liquid with a chloroform-like smell. ^[1]

2. Melting point (ºC): 6~9^[2]

3. Boiling point (ºC) : 149.5^[3]

4. Relative density (water = 1): 2.89^[4]

5. Relative Vapor density (air=1): 8.7^[5]

6. Saturated vapor pressure (kPa): 0.75 (25ºC)^[6]

7. Critical pressure (MPa): 6.09^[7]

8. Octanol/water partition coefficient: 2.38^[8]

9. Solubility: Slightly soluble in water, soluble in ethanol, ether, chloroform, benzene, etc. ^[9]

10. Specific heat capacity (KJ/(kg·K), 18~50ºC, constant pressure): 0.519

11. Electrical conductivity ( S/m, 25ºC): <2×10^-8

12. Vapor pressure (kPa, 22ºC): 0.67

13. Vapor pressure ( kPa, 48ºC): 2.67

14. Volume expansion coefficient (K^-1): 0.00091

15. Refractive index at room temperature (n²⁰): 1.5976

16. Refractive index at room temperature (n²⁵): 1.5956

17. Lennard-Jones parameter (A): 8.153

18. Lennard-Jones parameter (K): 162.2

19. Solubility parameter (J·cm^-3)^0.5 sup>: 21.726

20. van der Waals area (cm²·mol^-1): 6.810×10⁹

21. van der Waals volume (cm³·mol^-1): 49.980

22. Gas phase standard entropy (J·mol^-1·K^-1): 330.70

23. Gas phase standard hot melt (J·mol^-1·K^-1): 70.98

24. Liquid phase standard hot melt (J·mol^-1·K^{– 1}): 129.9

Toxicological data

1. Acute toxicity^[10]

LD50: 933mg/kg (rat oral); 414mg/kg (rat intraperitoneal ); 1072mg/kg (orally administered to mice)

LC50: 12100mg/m³ (inhaled to mice, 2h)

2. Irritation No data available

3. Subacute and chronic toxicity ^[11] Rat inhalation 0.25mg/L, 4 hours a day , 2 months later, abnormal liver and kidney function.

4. Mutagenicity ^[12] Microbial mutagenicity: Salmonella typhimurium 50μl/dish. Sister chromatid exchange: human lymphocytes 80 μmol/L. DNA damage: human lung 100 μmol/L (3h).

5. Teratogenicity^[13] Mice were orally administered the lowest toxic dose (TDLo) 200mg/kg for many generations, causing hepatobiliary and Developmental malformations of the genitourinary system.

6. Carcinogenicity^[14] IARC Carcinogenicity Comment: G3, insufficient evidence of carcinogenicity to humans and animals.

Ecological data

1. Ecotoxicity^[15] LC50: 40.4mg/L (48h) (medaka)

2. Biology Degradability^[16]

Aerobic biodegradation (h): 672~4320

Anaerobic biodegradation (h): 2688 ~17280

3. Non-biodegradability^[17]

Photooxidation half-life in air (h): 1299~ 12989

First-order hydrolysis half-life (h): 6.02×10⁶

4. Bioaccumulation ^[18] BCF: 7.1~21 (carp, exposure concentration 100mg/L, exposure time 6 weeks); 7.7~19 (carp, exposure concentration 10mg/L, exposure time 6 weeks)

5. Other harmful effects^[19] It decomposes when exposed to alkali, but it is a highly persistent compound in water and will not be biodegraded. Especially if it stays in drinking water for a long time, it will cause harm.

Molecular structure data

1. Molar refractive index: 29.83

2. Molar volume (cm³/mol): 84.9

3. Isotonic specific volume (90.2K ): 225.7

4. Surface tension (dyne/cm): 49.8

5. Polarizability (10^-24cm³): 11.82

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: 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: 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^[20] Stable

2. Incompatible substances^[21] Strong oxidants, active metal powders

3. Conditions to avoid contact^[22] Light

4.Polymerization hazard^[23] No polymerization

5. Diversity products^[24] Bromine Hydrogen

Storage method

Storage Precautions^[25] Store in a cool, ventilated warehouse. Keep away from fire and heat sources. The storage temperature does not exceed 32°C and the relative humidity does not exceed 80%. Keep container tightly sealed. They should be stored separately from oxidants, active metal powders, and food chemicals, and avoid mixed storage. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Under alkaline conditions, acetone reacts with sodium hypobromite to obtain tribromoacetone, which will continue to decompose under alkaline conditions to obtain crude product. After distillation, washing, filtering and drying, the finished product is obtained.

Purpose

1. It can be used as dye intermediates, disinfectants, analgesics, anesthetics, refrigerants, mineral processing agents, precipitants, solvents and anti-explosion liquid components.

2. Used as solvent, refractive index liquid and specific gravity liquid.

3. Used as solvent and organic synthesis intermediate. ^[26]

Allyl isothiocyanate

Structural formula

Business number	0189
Molecular formula	C4H5NS
Molecular weight	99.16
label	3-isothiocyanato-1-propene; artificial mustard oil, 3-Different thiocyanomethylthio-1-acrylamide, Artificial mustard oil, Allyl isothiocyananate, Isothiocyanic acid allyl ester, iso-Thiocyanic acid allyl ester, artificial flavors

Numbering system

CAS number:57-06-7

MDL number:MFCD00004822

EINECS number:200-309-2

RTECS number:NX8225000

BRN number:773748

PubChem number:24862709

Physical property data

1. Properties: colorless or light yellow oily liquid with pungent odor. ^[1]

2. Melting point (℃): -80^[2]

3. Boiling point (℃): 150.7^[3]

4. Relative density (water = 1): 1.01^[4]

5. Relative vapor Density (air=1): 3.41^[5]

6. Saturated vapor pressure (kPa): 1.33 (38.3℃)^[6]

7. Octanol/water partition coefficient: 2.11^[7]

8. Flash point (℃): 46 (CC)^{[8 ]}

9. Solubility: Slightly soluble in water, miscible in most organic solvents such as ethanol, ether, carbon disulfide, etc. ^[9]

10. Refractive index (n20/D): 1.527-1.531

Toxicological data

1. Acute toxicity^[10] LD50: 112mg/kg (rat oral); 88mg/kg (rabbit dermal)

2. Irritation ^[11] Rabbit transdermal; 2 mg, causes irritation.

3. Mutagenicity ^[12] Microbial mutagenicity: Salmonella typhimurium 100μg/dish. Mammalian somatic mutations: mouse lymphocytes 400 μg/L. Cytogenetic analysis: Hamster ovary 5mg/L. Sister chromatid exchange: Hamster ovary 160μg/L. DNA damage: human ascites tumor 50μmol/L (24h)

4. Carcinogenicity ^[13] IARC Carcinogenicity Comment: G3, for humans and There is insufficient evidence of carcinogenicity in animals.

5. Others^[14] Rat subcutaneous minimum toxic dose (TDLo): 100mg/kg (gestation 8~9d), causing embryotoxicity (embryonic development retardation)

Ecological data

1. Ecotoxicity^[15] LC50: 0.0856mg/L (96h) (fathead minnow, dynamic)

2. Biodegradability No data available

3. Non-biodegradability No data available

Molecular structure data

1. Molar refractive index: 31.17

2. Molar volume (cm³/mol): 108.8

3. Isotonic specific volume (90.2K ): 249.8

4. Surface tension (dyne/cm): 27.7

5. Polarizability (10^-24cm³��：12.35

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: 1

4. Number of rotatable chemical bonds: 2

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 12.4

7. Number of heavy atoms: 6

8. Surface charge: 0

9. Complexity: 81.5

10. Number of isotope atoms : 0

11. Determine the number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determine the 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. Colorless to light yellow transparent oily liquid, the color gradually turns darker during storage. It has a strong mustard-like pungent odor and spicy taste. No optical activity. Miscible in ethanol, ether and carbon disulfide. It has anti-fungal and bactericidal effects.

2. Stability^[16] Stable

3. Incompatible substances^[17] Water, alcohols, strong bases, amines, acids, strong oxidants

4. Conditions to avoid contact^[18] Humid air

5. Polymerization hazard^[19] Polymerization

6. Decomposition products^[20] Hydrogen cyanide, sulfide

Storage method

Storage Precautions^[21]Stored in a cool, dry and well-ventilated special warehouse, and implement “two people to send and receive, two people to keep” “system. Keep away from fire and heat sources. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants, acids, alkalis, and food chemicals, 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. Dissolve allyl iodide or allyl bromide and potassium thiocyanate in ethanol and heat. After the potassium halide is completely precipitated, add water to precipitate allyl isothiocyanate, and distill and refine. The actual yield is 65%-70% of the theoretical value.

Purpose

1. Used for spices. In the manufacture of military uniform poison gas, ointment is used as a counter-irritant. GB 2760–1996 stipulates that food spices are temporarily allowed to be used. Mainly used for preparing spices and mustard-type flavors for pickles, cans, sauces, seasonings, etc.

2. Used to prepare food additives, medicines, pesticides, fungicides, etc.

3. Used as fumigant, military poison gas, etc. ^[22]

Ethyl methacrylate

Structural formula

Business number	02CG
Molecular formula	C6H10O2
Molecular weight	114.14
label	Ethyl-2-methyl-2-acrylate, Ethyl methacrylate, Ethyl methacrylate, Ethyl methacrylate, 2-Ethyl methacrylate, Ethyl methacrylic acid, Ethyl methyl acrylate, Ethyl methacrylate, 2-Methyl-2-propenoic acid ethyl ester, 2-Methylacrylic acid ethyl ester, EMA, Methacrylic acid ethyl ester, aliphatic compounds

Numbering system

CAS number:97-63-2

MDL number:MFCD00009161

EINECS number:202-597-5

RTECS number:OZ4550000

BRN number:471201

PubChem number:24884362

Physical property data

1. Properties: Colorless liquid, easily volatile, with spicy taste. ^[1]

2. Melting point (℃): -75^[2]

3. Boiling point (℃): 117~119^[3]

4. Relative density (water=1): 0.91 (25℃)^[4]

5. Relative vapor density (air=1): 3.9^[5]

6. Saturated vapor pressure (kPa): 2.0 (20℃)^{[6 ]}

7. Heat of combustion (KJ/mol): -3356.3^[7]

8. Critical pressure (MPa): 3.25 ^[8]

9. Octanol/water partition coefficient: 1.94^[9]

10. Flash point (℃ ): 20 (OC) ^[10]

11. Ignition temperature (℃): 370^[11]

12. Explosion upper limit (%): 9.6^[12]

13. Explosion lower limit (%): 1.8^[13]

14. Solubility: Slightly soluble in water, miscible in ethanol and ether. ^[14]

Toxicological data

1. Acute toxicity^[15]

LD50: 14800mg/kg (rat oral)

LC50: 8300ppm (rat inhalation, 4h)

2. Irritation No information available

3. Others ^[16] The lowest toxic dose in the abdominal cavity of rats (TDLo): 735mg/kg (administered on 5th to 15th day of pregnancy), causing embryotoxicity.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradable^[17] In the air, when the concentration of hydroxyl radicals is 5.00×10⁵/cm3, the degradation half-life is 19h (theoretical).

When the pH value is 11, the hydrolysis half-life is 2.5h.

4. Other harmful effects^[18] This substance may be harmful to the environment, and special attention should be paid to water bodies.

Molecular structure data

1. Molar refractive index: 31.18

2. Molar volume (cm³/mol): 125.9

3. Isotonic specific volume (90.2K ): 280.7

4. Surface tension (dyne/cm): 24.6

5. Polarizability: 12.36

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 1.9

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 3

5. Number of tautomers:

6. Topological molecular polar surface area (TPSA): 26.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 105

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 Number: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. The toxicity of this product is similar to that of methyl methacrylate, and the oral LD50 is 15mL/kg. The protection requirements are the same as those for methyl methacrylate. See methyl methacrylate.

2. Stability^[19] Stable

3. Incompatible substances^[20] Strong oxidants, strong acids, strong alkali

4. Conditions to avoid contact ^[21] Heat, light, ultraviolet rays , contact with air

5. Polymerization hazard^[22] Polymerization

Storage method

Storage Precautions^[23] Usually products contain polymerization inhibitors. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep away from light. The storage temperature should not exceed 37℃. The packaging must be sealed and must not come into contact with air. They should be stored separately from oxidants, acids, and alkalis, and avoid mixed storage. It should not be stored in large quantities or for long periods of time. 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 esterification of methacrylic acid and ethanol.

Combine methacrylic acid and anhydrous Add ethanol to the reaction pot, add a small amount of concentrated sulfuric acid, and heat and reflux until an ester layer appears. Cool, separate the ester layer, wash with alkali, water, dry, and then fractionate under reduced pressure to obtain the product. The content of industrial product ethyl methacrylate is ≥98%. Raw material consumption quota: methacrylic acid 950kg/t, ethanol 900kg/t.

2. Acetone cyanohydrin reacts with sulfuric acid to form methacrylamide, which is then hydrolyzed and esterified with ethanol to obtain a crude product, which is then dehydrated and distilled to obtain the finished product.

Purpose

1. Commonly used polymerized monomers. It can be used as an intermediate for adhesives, coatings, fiber treatment agents, and molding materials. It can also be used to make acrylic copolymers. It can be copolymerized with methyl methacrylate to improve its brittleness. It is also used to make organic glass, synthetic resin and molding powder.

2. Used to prepare polymers and copolymers, synthetic resins, organic glass and coatings, etc. ^[24]

Creatine

Structural formula

Business number	0188
Molecular formula	C4H9N3O2
Molecular weight	131.13
label	N-amine carnitine, (α-Methylguanido)acetic acid, N-Amidinosarcosine

Numbering system

CAS number:57-00-1

MDL number:MFCD00004282

EINECS number:200-306-6

RTECS number:None

BRN number:907175

PubChem number:24857517

Physical property data

None yet

Toxicological data

Acute toxicity:

Main irritant effects:

On skin: Irritation to skin and mucous membranes.

On the eyes: It only affects the eyes.

Sensitization: No known sensitizing effects.

Ecological data

General remarks

Water hazard level 1 (German regulations) (self-assessment via list) This substance is slightly hazardous to water.

Do not allow undiluted or large amounts of product to come into contact with groundwater, waterways or sewage systems.

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

Molecular structure data

5. Molecular property data:

1. Molar refractive index: 30.27

2. Molar volume (cm³/mol): 94.7

3. Isotonic specific volume (90.2K): 261.0

4. Surface tension (dyne/cm): 57.6

5. Polarizability (10^-24cm³): 12.00

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): -1.2

2. Number of hydrogen bond donors: 3

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 90.4

7. Number of heavy atoms: 9

8. Surface charge: 0

9. Complexity: 134

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

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet

Trimethylaluminum

Structural formula

Business number	01J9
Molecular formula	C3H9Al
Molecular weight	72.09
label	Aluminum trimethanide, TMA, High purity substances and reagents, Electronic specialty gas raw materials and intermediates

Numbering system

CAS number:75-24-1

MDL number:MFCD00008252

EINECS number:200-853-0

RTECS number:BD2204000

BRN number:3587197

PubChem number:24855575

Physical property data

1. Properties: colorless liquid

2. Density (g/mL, 20℃): 0.688

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

4. Melting point (ºC): 15

5. Boiling point (ºC, normal pressure): 126

6. Boiling point (ºC, 5.2kPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºF): 40

9. Specific rotation (º ): Undetermined

10. Autoignition point or ignition temperature (ºC): -22

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

12. Saturated vapor pressure (kPa, 60ºC) not determined:

13. Heat of combustion (KJ/mol): not determined

14. Critical temperature (ºC): not determined

15. Critical pressure (KPa): Undetermined

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

17. Explosion upper limit (%, V/V): 1.1

18. Explosion lower limit (%, V/V): 7.5

19. Solubility: reacts strongly with water

Toxicological data

Harmful if ingested, inhaled or absorbed through the skin. It has a strong irritating effect on eyes, skin and mucous membranes. Inhaling smoke particles can cause replacement of blood proteins, leading to a hyperthermia reaction.

Ecological data

It is extremely harmful to water, even in small amounts, it is toxic to fish and plankton in water bodies.

Toxic to organic matter in water.

Molecular structure data

None yet

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: 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: 8

10. Number of isotope atoms: 0

11. Determined number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

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

Decomposes with moisture, air, oxides, alcohols, halocarbons, acids, bases, halides, ammonia and amines.

Storage method

Seal and store in a cool, dry, ventilated place, anti-static.

Store away from water, heat, halocarbons, alcohol, and amines.

Avoid contact with air and water.

Synthesis method

1. This product can be produced by heating metallic aluminum and dimethylmercury; or by producing trihalotrimethyldisaluminum from metallic aluminum and halogenated methane, and then reacting with metallic sodium.

2.Use Zn, EtBr and EtI to react in the presence of Cu salt and catalyst to generate EtZnX (X=Br, I), heat it to It is converted into diethyl zinc, which can be separated and purified by distillation.

3.Aluminum powder reacts with methyl iodide to form methylaluminum iodide, which is alloyed with potassium and sodium in dry decane liquid The reaction produces crude trimethylaluminum. The mixture of crude trimethylaluminum and decane is distilled under reduced pressure or normal pressure to obtain a high purity product.

Purpose

1. Trimethylaluminum is used as an olefin polymerization catalyst and ignition fuel. It is also used to prepare linear primary alcohols and olefins. It can be used for vapor deposition of metal organic compounds.

2.Used as P-type of AsGa, GaP and GaAsP when manufacturing light-emitting diodes Dopants. It is also a raw material for the MOCVD process and is used to deposit zinc films.

3.High-purity trimethylaluminum is used as a raw material for the MOCVD process to deposit aluminum films. It can also be used as a catalyst for olefin polymerization.

Ethyl isobutyrate

Structural formula

Business number	02CF
Molecular formula	C6H12O2
Molecular weight	116.16
label	2-Methylpropionate, Ethyl 2-methyl propane, (CH3)2CHCOOCH2CH3, spices

Numbering system

CAS number:97-62-1

MDL number:MFCD00009165

EINECS number:202-595-4

RTECS number:NQ4675000

BRN number:773846

PubChem number:24881085

Physical property data

1. Properties: Colorless and volatile liquid with fruity aroma. ^[1]

2. Melting point (℃): -88^[2]

3. Boiling point (℃): 110.1^[3]

4. Relative density (water = 1): 0.87^[4]

5. Relative vapor Density (air=1): 4.01^[5]

6. Saturated vapor pressure (kPa): 5.33 (33.8℃)^[6]

7. Heat of combustion (kJ/mol): -3535.0^[7]

8. Critical temperature (℃): 280^[8]

9. Critical pressure (MPa): 3.04^[9]

10. Octanol/water partition coefficient: 1.77^[10]

11. Flash point (℃): 13^[11]

12. Solubility: slightly soluble in water, Soluble in ethanol, ether, etc. ^[12]

13. Refractive index (n20ºC): 1.3869

14. Solubility parameter (J·cm^-3)^0.5: 16.504

15. Critical density (g·cm^-3): 0.28

16. Critical volume (cm³·mol^-1): 415

17. Critical compression factor: 0.279

18. Eccentricity factor: 0.426

19.van der Waals Volume (cm³·mol^-1): 73.200

20.van der Waals Area (cm²·mol^-1): 1.050×10¹⁰

21. Liquid phase standard hot melt ( J·mol^-1·K^-1)：209.8

Toxicological data

1. Acute toxicity^[13] LD50: 800mg/kg (mouse vein); 800mg/kg (mouse abdominal cavity)

2. Irritation ^[14] Rabbit transdermal: 500mg (24h), moderate irritation.

Ecological data

1. Ecotoxicity No data available

2. Biodegradability No data available

3 .Non-biodegradability No data yet

4. Other harmful effects^[15] This substance may be harmful to the environment and is harmful to the environment. Bodies of water should be given special attention.

Molecular structure data

1. Molar refractive index: 31.57

2. Molar volume (cm³/mol): 131.4

3. Isotonic specific volume (90.2K ): 292.9

4. Surface tension (dyne/cm): 24.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 12.51

Compute chemical data

1. Hydrophobic parameter calculation parameters�� value (XlogP): 1.5

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Yes Number of rotational chemical bonds: 3

5. Number of tautomers: None

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 8

8. Surface charge: 0

9. Complexity: 76.6

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^[16] Stable

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

3. Polymerization hazard^[18] No polymerization

Storage method

Storage Precautions^[19]Stored 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 esterification of isobutyric acid and absolute ethanol. After mixing isobutyric acid and absolute ethanol, carefully add concentrated sulfuric acid, heat to reflux for 14 hours, wash with water, saturated sodium bicarbonate solution, and water in sequence, dry over anhydrous magnesium sulfate, distill, and collect 109-111°C Fraction, 2-methylpropionic acid ethyl ester was obtained with a yield of 69%.

2. It is obtained by heating esterification of isobutyric acid and ethanol under azeotropic conditions and then distilling it.

Purpose

Used in organic synthesis, essence extraction, etc. ^[20]

Chlorhexidine diacetate

Structural formula

Business number	0187
Molecular formula	C22H30Cl2N10·2C2H4O2
Molecular weight	625.6
label	1,6-Bis(N5-[p-chlorophenyl]-N1-biguanido)hexane, 1,1′-Hexamethylenebis(5-[p-chlorophenyl]biguanide), Chlorhexidine acetate, Chlorhexidine acetate

Numbering system

CAS number:56-95-1

MDL number:MFCD00012532

EINECS number:200-302-4

RTECS number:DU1930000

BRN number:None

PubChem number:24892838

Physical property data

1. Characteristics: white crystal sex powder.

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

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

4. Melting point (ºC): 260-262℃ decomposition

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

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

7. Refractive Index: Undetermined

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): Undetermined

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

19.Solubility:20℃The solubility in water is1.9g/100ml, soluble in ethanol.

Toxicological data

1, Skin or Eye Irritation: Rabbit, Skin Contact, Standard Draize test test, 500mg/24H
2, acute toxicity:; mouse Oral LD50: 2mg/kg; mouse abdominal cavity LD50: 38mg/kg; mouse subcutaneous LD50: 325mg/kg; mouse intravenous LD50: 25mg/kg

Ecological data

None yet

Molecular structure data

None yet

Compute chemical data

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

2. Number of hydrogen bond donors: 8

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 13

5. Number of tautomers: 36

6. Topological molecular polar surface area 252

7. Number of heavy atoms: 42

8. Surface charge: 0

9. Complexity: 680

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 0

12.The number of uncertain atomic stereocenters: 0

13. The number of determined chemical bond stereocenters: 2

14. The uncertain number of chemical bond stereocenters: 0

15. Number of covalent bond units: 3

Properties and stability

None yet

Storage method

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

Synthesis method

It is prepared from p-chloroaniline through diazotization, condensation, elimination of denitrification, condensation, and neutralization to form a salt.

Purpose

Disinfectants. It has a strong bactericidal effect on Gram-positive bacteria, negative bacteria and fungi, and is also effective on Pseudomonas aeruginosa. Used for skin disinfection, wound irrigation, and surgical instrument disinfection.

Boron trifluoride ethylamine complex

Structural formula

Business number	01J8
Molecular formula	C2H7BF3N
Molecular weight	112.89
label	Boron trifluoride-monoethylamine complex, Boron trifluoride ethylamine complex, Boron Fluoride-Ethylamine Complex, Boron trifluoride-ethylamine complex, Boron Trifluoride Monoethylamine, boron trifluoride-monoethylamine complex, boron trifluoride ether complex, BF3-MEA, BF3·C2H5NH2, Latent hardener

Numbering system

CAS number:75-23-0

MDL number:MFCD00144277

EINECS number:200-852-5

RTECS number:KQ8060000

BRN number:3672802

PubChem number:24857571

Physical property data

Toxicological data

1, urgent�Toxicity

小Mouse abdominal cavityLD50:422mg/kg

Ecological data

None yet

Molecular structure data

None yet

Compute chemical data

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

2. Number of hydrogen bond donors: 1

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: none

6. Topological molecule polar surface area 26

7. Number of heavy atoms: 7

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: 2

Properties and stability

None yet

Storage method

None yet

Synthesis method

None yet

Purpose

None yet