piperic acid

Piperic acid structural formula

Structural formula

Business number 027U
Molecular formula C8H6O4
Molecular weight 166.13
label

piperonyl acid,

3,4-methylenedioxybenzoic acid,

Piperonylic acid,

1,3-Benzodioxole-5-carboxylic acid

Numbering system

CAS number:94-53-1

MDL number:MFCD00005830

EINECS number:202-342-8

RTECS number:DF4912765

BRN number:150206

PubChem number:24887362

Physical property data

1. Properties: white prismatic or needle-like crystals.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 229

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

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 25ºC): 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. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

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

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

19. Solubility: Slightly soluble in water, chloroform, cold ethanol, and ether.

Toxicological data

1. Acute toxicity: mouse intraperitoneal LD50: >800mg/kg;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 39.34

2. Molar volume (cm3/mol): 113.1

3. Isotonic specific volume (90.2K ): 324.7

4. Surface tension (dyne/cm): 67.8

5. Polarizability (10-24cm3): 15.59

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: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 55.8

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 192

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

Avoid contact with oxides.

Storage method

Store sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

Piperonal is oxidized with potassium permanganate at 70-80°C to obtain piperonyl acid in a yield of 90-96%.

Purpose

Organic synthesis intermediates.

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5-Nitrobenzimidazole

5-Nitrobenzimidazole Structural Formula

Structural formula

Business number 027T
Molecular formula C7H5N3O2
Molecular weight 163.13
label

6-Nitrobenzimidazole,

5-nitro-1H-benzimidazole,

6-Nitrobenzimidazole,

6-Nitrobenzimidazole,

5-nitro-1H-Benzimidazole

Numbering system

CAS number:94-52-0

MDL number:MFCD00005604

EINECS number:202-341-2

RTECS number:DD9800000

BRN number:7926

PubChem ID:None

Physical property data

1. Properties: light yellow powder.

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 207-210

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

6. Boiling point (ºC, KPa): Undetermined

7. Refractive index: Undetermined

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

p>

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

11. Vapor pressure (mmHg, 25ºC): 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. Log value of oil-water (octanol/water) distribution coefficient: Undetermined

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

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

19. Solubility: Undetermined

Toxicological data

1. Acute toxicity: Rat oral LDLo: 500mg/kg;

2. Chronic toxicity/carcinogenicity

Mouse oral TDLo: 160mg/kg/78W -C; Mouse oral TD: 79mg/kg/78W-C;

3. Mutagenicity

Mutation of microorganism Salmonella typhimurium: 33μg/plate;

Ecological data

Slightly harmful to water.

Molecular structure data

1. Molar refractive index: 43.16

2. Molar volume (cm3/mol): 106.9

3. Isotonic specific volume (90.2K ): 320.3

4. Surface tension (dyne/cm): 80.5

5. Polarizability (10-24cm3): 17.11

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: 3

4. Number of rotatable chemical bonds: 0

5. Number of tautomers: 2

6. Topological molecular polarity tableArea 74.5

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 192

10 .The number of isotope atoms: 0

11. The number of determined atomic stereocenters: 0

12. The number of uncertain atomic stereocenters: 0

13. Determined number of stereocenters of chemical bonds: 0

14. Number of uncertain stereocenters of chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

Avoid contact with oxides.

Storage method

Stored sealed in a cool, dry place. Make sure the workspace has good ventilation. Keep away from sources of fire and store away from oxidizing agents.

Synthesis method

None

Purpose

It is used as a sensitive reagent for the determination of bismuth, cadmium, copper, etc. and as a rubber antioxidant. It is also used in the preparation of pesticides. Used as photographic material.

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Ethylene benzoate

Ethylene benzoate structural formula

Structural formula

Business number 027S
Molecular formula C16H14O4
Molecular weight 270.28
label

1,2-Bis(benzoyloxy)ethane,

Glycol Dibenzoate

Numbering system

CAS number:94-49-5

MDL number:None

EINECS number:202-338-6

RTECS number:None

BRN number:None

PubChem ID:None

Physical property data

1. Characteristics: Undetermined

2. Density (g/mL, 20℃): Undetermined

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

4. Melting point (ºC): 70

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

6. Boiling point (ºC) , KPa): Not determined

7. Refractive index: Not determined

8. Flash point (ºC): Not determined

9. Specific rotation ( º): Not determined

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

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

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

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

14. Critical temperature (ºC): Undetermined Determined

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: Undetermined

p>

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 74.00

2. Molar volume (cm3/mol): 226.1

3. Isotonic specific volume (90.2K ): 592.0

4. Surface tension (dyne/cm): 47.0

5. Polarizability (10-24cm3): 29.33

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: 4

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: none

6. Topological molecule polar surface area 52.6

7. Number of heavy atoms: 20

8. Surface charge: 0

9. Complexity: 282

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

Storage method

None

Synthesis method

��None

Purpose

None

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Thymidine

Thymidine structural formula

Structural formula

Business number 014A
Molecular formula C10H14N2O5
Molecular weight 242.23
label

β-Thymidine,

2′-deoxythymidine,

β-Thymidine,

1-(2-Deoxy-β-D-ribofuranosyl)-5-methyluracil,

1-(2-Deoxy-β-D-ribofuranosyl)thymine,

2′-Deoxythymidine,

dT,

Thymine deoxyriboside,

For nucleic acid synthesis

Numbering system

CAS number:50-89-5

MDL number:MFCD00006537

EINECS number:200-070-4

RTECS number:XP2071000

BRN number:89285

PubChem number:24899996

Physical property data

1. Properties: white needle-like crystalline powder.

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

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

4. Melting point (ºC): 185

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): [α] D25 +30.6° (C=1.029)

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

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) logarithmic value of the distribution coefficient: Undetermined

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

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

19. Solubility: Soluble in water, methanol, hot ethanol, hot acetone, hot ethyl acetate, pyridine and glacial acetic acid, slightly soluble in hot chloroform.

Toxicological data

None

Ecological data

None

Molecular structure data

1. Molar refractive index: 55.84

2. Molar volume (cm3/mol): 89.2

3. Isotonic specific volume (90.2K ): 166.7

4. Surface tension (dyne/cm): 62.2

5. Polarizability (10-24cm3): 22.13

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): -1.2

2. Number of hydrogen bond donors: 3

3. Number of hydrogen bond acceptors: 5

p>

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 3

6. Topological molecular polar surface area (TPSA): 99.1

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 381

10. Isotopic atoms Quantity: 0

11. Determine the number of atomic stereocenters: 3

12. Uncertain number of atomic stereocenters: 0

13. Determine chemical bond positions Number of stereocenters: 0

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

This product should be kept sealed and dry.

Synthesis method

None

Purpose

Used as pharmaceutical intermediates for the synthesis of antiviral and anti-HIV drugs

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4-methylsalicylic acid

4-methylsalicylic acid structural formula

Structural formula

Business number 0149
Molecular formula C8H8O3
Molecular weight 152.15
label

2-Hydroxy-4-methylbenzoic acid,

4-Mesalic acid,

2-Hydroxy-4-methylbenzoic acid,

m-Cresotic acid,

CH3C6H3(OH)CO2H

Numbering system

CAS number:50-85-1

MDL number:MFCD00002454

EINECS number:200-068-3

RTECS number:GP3920100

BRN number:2208140

PubChem number:24854681

Physical property data

1. Properties: White leaf-like crystals. Can evaporate with water vapor at the same time.

2. Density (g/mL, 15℃): Undetermined

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

4. Melting point (ºC): 152

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

6. Refractive index: Undetermined

7. Flash point (ºC): Not determined

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

9. Specific rotation (º): Not determined

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

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

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

13. Critical temperature (ºC): Undetermined

14. Critical pressure (KPa): Undetermined

15. The logarithmic value of the oil-water (octanol/water) distribution coefficient: Undetermined

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

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

18. Solubility: Easily soluble in hot water, soluble in ethanol, ether, chloroform and alkali hydroxide solution, slightly soluble in cold water.

Toxicological data

1. Acute toxicity: Mouse oral LD50: 1800mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 39.88

2. Molar volume (cm3/mol): 116.6

3. Isotonic specific volume (90.2K ): 322.0

4. Surface tension (dyne/cm): 58.0

5. Polarizability (10-24cm3): 15.81

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3

2. Number of hydrogen bond donors: 2

3. Number of hydrogen bond acceptors: 3

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 12

6. Topological molecular polarity tableArea (TPSA): 57.5

7, Number of heavy atoms: 11

8, Surface charge: 0

9, Complexity: 155

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

None

Storage method

This product should be sealed and stored away from light.

Synthesis method

None

Purpose

Research on inhibiting plant growth. Dye intermediates.

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Geranyl benzoate

Geranyl benzoate structural formula

Structural formula

Business number 027R
Molecular formula C17H22O2
Molecular weight 258.36
label

(E)-3,7-Dimethyl-2,6-octadien-1-ol benzoate

Numbering system

CAS number:94-48-4

MDL number:MFCD00036513

EINECS number:202-337-0

RTECS number:RG5925300

BRN number:None

PubChem number:24900979

Physical property data

1. Characteristics: Colorless to slightly yellow liquid. It has the aroma of ylang-ylang oil, and it has the aroma of apple after being highly diluted.


2. Density (g/mL,20): 0.996


3.   relative Vapor Density (g/mL,Air =1): Undetermined


4. Melting point (ºC): Undetermined


5. Boiling point (ºC,normal pressure):305


6. Boiling point (ºC,0.933KPa):127129


7. Refractive index:1.517


8. Flashpoint (ºC):100


9. Specific optical rotation (º): Undetermined


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


11. Vapor pressure (mmHg,25ºC): 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. Oil and water (octanol/Log value of the partition coefficient (water): undetermined


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


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


19. Solubility:Insoluble in water. Soluble in oil and alcohol.

Toxicological data

1, Acute toxicity: Rat oral LD50:>5mg/kg; Rabbit skin contactLD50:>5mg/kg;

Ecological data

None

Molecular structure data

None

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 5.1

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 7

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 19

8. Surface charge: 0

9. Complexity: 329

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: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None

Storage method

None

Synthesis method

In pyridine solution, it is made by reacting geraniol with benzoyl chloride; or it is catalyzed by sulfonic acid camphor to make geraniol and benzoyl Derived from function.

Purpose

Spice. It is mainly used to prepare fruit-based flavors such as apples, and is also used as a fixative and coordinating agent for rose-based flavors.

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2,4-Dichlorobenzoic acid

2,4-Dichlorobenzoic acid structural formula

Structural formula

Business number 0148
Molecular formula C7H4Cl2O2
Molecular weight 191
label

2,4-Dichlorobenzoic acid,

Pesticide intermediates; aliphatic carboxylic acids and their derivatives

Numbering system

CAS number:50-84-0

MDL number:MFCD00002414

EINECS number:200-067-8

RTECS number:DG6650000

BRN number:1868192

PubChem number:24848423

Physical property data

1. Properties: White to light yellow needle-like crystals or powder. Can be sublimated.

2. Density (g/mL, 15℃): Undetermined

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

4. Melting point (ºC): 160

5. Boiling point: no boiling point

6. Refractive index: Undetermined

7. Flash point (ºC ): Undetermined

8. Autoignition point or ignition temperature (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Saturation vapor pressure (kPa, 60ºC): Not determined

12. Heat of combustion (KJ/mol): Not determined Determined

13. Critical temperature (ºC): Undetermined

14. Critical pressure (KPa): Undetermined

15. Oil and water (octanol/water ) Log value of distribution coefficient: Undetermined

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

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

18. Solubility: Soluble in ethanol, ether, benzene, chloroform and acetone, insoluble in water and heptane.

Toxicological data

1. Acute toxicity: mouse subcutaneous LD50: 1200mg/kg; mouse oral LD50: 830mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 42.97

2. Molar volume (cm3/mol): 125.8

3. Isotonic specific volume (90.2K ): 341.1

4. Surface tension (dyne/cm): 53.9

5. Polarizability (10-24cm3): 17.03

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: 2

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: none

6. Topological molecule polar surface area 37.3

7. Number of heavy atoms: 11

8. Surface charge: 0

9. Complexity: 161

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. Uncertain chemical bondsNumber of structural centers: 0

15. Number of covalent bond units: 1

Properties and stability

This product is toxic and is more toxic than benzoic acid. Mice were injected subcutaneously with LD501200mg/kg. See benzoic acid.
 

Storage method

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

This product is generally used as an intermediate and is not sold as a commodity. It should be stored in a cool, ventilated and dry place.

Synthesis method

Purpose

Intermediates used in the production of dyes, pesticides (fungicides), pharmaceuticals and other products. The pesticide industry is used in the production of the fungicides zebra and the herbicides benzofen and pyrazote. In the pharmaceutical industry, it is used to manufacture the antimalarial drug adipine hydrochloride, the non-mercury diuretic furosemide (abdominal acid), etc.

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Isoamyl benzoate

Isoamyl benzoate structural formula

Structural formula

Business number 027Q
Molecular formula C12H16O2
Molecular weight 192.26
label

Isoamyl benzoate,

3-methylbutyl benzoate,

Benzoic acid isoamyl ester,

Isoamyl benzoate,

Amyl Benzoate,

aromatic compounds,

spice raw materials

Numbering system

CAS number:94-46-2

MDL number:MFCD00026515

EINECS number:202-334-4

RTECS number:DH3078000

BRN number:1946447

PubChem number:24900826

Physical property data

1. Properties: colorless to light yellow liquid with fruity and tarragon aroma.

2. Relative density (g/mL, 19/4℃): 0.9925

3. Relative density (20℃, 4℃): 0.993015

4. Relative density (25℃, 4℃): 0.988620

5. Boiling point (ºC, 133℃/1.9kpa): 262 , 133ºC (1.9kpa)

6. Refractive index at room temperature (n20): 1.4949

7. Refractive index (15.3ºC): 1.4960

8. Flash point (ºC): 110

9. Specific rotation (º): Undetermined

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

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

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

13 . Heat of combustion (KJ/mol): 6575.3

14. Critical temperature (ºC): Undetermined

15. Critical pressure (KPa): Undetermined

16. Conductivity (S/m, 25ºC): <1.7×10-8

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

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

19. Solubility: Insoluble in water, miscible with various organic solvents such as alcohol and ether. It has great ability to dissolve grease and wax, and can dissolve rosin, glycerol trirosinate, coumarone resin, etc. The dissolving ability of nitrocellulose, cellulose acetate, shellac, etc. is small. Glyceryl alkyd resin does not dissolve.

Toxicological data

1. Skin/eye irritation

Standard Draize test: rabbit, skin contact: 500mg/24H, severity of reaction: mild.

2. Acute toxicity: Rat oral LD50: 6330mg/kg; rabbit skin contact LD50: >5mg/kg;

3. It is of low toxicity. It can irritate skin and mucous membranes and is not very toxic in animal tests.

Ecological data

None

Molecular structure data

1��� Molar refractive index: 58.39

2, Molar volume (cm3/mol): 192.1

3, Isotonic specific volume (90.2K): 483.6

4. Surface tension (dyne/cm): 40.1

5. Polarizability (10-24cm3): 23.15

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: 2

4. Number of rotatable chemical bonds: 5

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 14

8. Surface charge: 0

9. Complexity: 169

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. It has the chemical properties of general esters. It is relatively stable and can be hydrolyzed under the action of caustic alkali.

2. Found in oriental tobacco leaves.

Storage method

Pay attention to fire sources and store in a cool place.

Synthesis method

1. It is produced by direct esterification of benzoic acid and isoamyl alcohol in the presence of sulfuric acid.

Refining method: Contains impurities such as free acids, alcohols, pentanol, and benzoate esters of rotary pentanol. During refining, wash with sodium bicarbonate or sodium carbonate solution, dry with anhydrous potassium carbonate or sodium sulfate and then distill.

2. Tobacco: OR, 26.

Purpose

1.Food flavors allowed in GB 2760 1996. Used as a solvent for oils, resins, etc. and as a raw material for spices.

2. Used in daily chemical fragrance formulas, used to prepare oriental fragrances, etc., and can be used as a fixative in clover, orchid and other fragrances.

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Methofuracin

Structural formula of methofuradin

Structural formula

Business number 01T0
Molecular formula C13H10O4
Molecular weight 230.22
label

dentamidin,

whiskey,

Amylin,

Vesnakin,

4-Methoxy-7-methyl-5H-furo[3,2-g][1]-benzopyran-5-one

Numbering system

CAS number:82-57-5

MDL number:MFCD00005008

EINECS number:201-430-3

RTECS number:LV1420000

BRN number:None

PubChem number:24855274

Physical property data

1. Character: Needle crystal

2. Density (g/mL, 25/4℃): Uncertain

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

4. Melting point (ºC): 142~145℃

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

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

7. Refractive index: Uncertain

8. Flash point (ºC): Uncertain

9. Specific optical 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. Log value of oil-water (octanol/water) partition coefficient: Uncertain

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

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

19. Solubility: Very slightly soluble in water, slightly soluble in ethanol, easily soluble in chloroform.

Toxicological data

Acute toxicity:

Rat caliber LD50: 832mg/kg; mouse muscle LD50: 123mg/kg

Ecological data

None

Molecular structure data

1. Molar refractive index: 61.29

2. Molar volume (cm3/mol): 175.9

3. Isotonic specific volume (90.2K): 460.7

4. Surface tension (dyne/cm): 46.9

5. Polarizability (10-24cm3): 24.29

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 2.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 4

4. Number of rotatable chemical bonds: 1

5. Number of tautomers: 3

6. Topological molecule polar surface area 48.7

7. Number of heavy atoms: 17

8. Surface charge: 0

9. Complexity: 362

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

Storage method

Stored sealed and protected from light.

Synthesis method

Exists in the rhizomes of the Umbelliferae plant Ammi visnaga L. and the Ranunculaceae plant Cimicifuga dahurica Maxim. It can also be obtained by synthetic method.

Purpose

It has antispasmodic effect and increases coronary blood flow.

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L(+)-ascorbic acid

L(+)-ascorbic acid structural formula

Structural formula

Business number 0147
Molecular formula C6H8O6
Molecular weight 176.12
label

Vitamin C,

Vitamin C,

ascorbic acid,

2,3,4,5,6-pentahydroxy-2-hexenoic acid-4-lactone,

L-Threoascorbic acid,

Antiscorbutic vitamins,

Vitamin C,

L-Ascorbic acid,

3-Oxo-L-gulofuranolactone,

Antioxidants,

food nutritional supplements,

chromatographic analysis reagents,

Ester solvent

Numbering system

CAS number:50-81-7

MDL number:MFCD00064328

EINECS number:200-066-2

RTECS number:CI7650000

BRN number:84272

PubChem number:24891042

Physical property data

1. Character: Usually flake, sometimes needle-shaped monoclinic crystal. 2. Density (g/mL, 20/4℃): 1.954

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

4. Melting point (ºC): 191 (Microdecomposition)

5. Boiling point (ºC, normal pressure): 1.65

6. Crystalline phase standard combustion heat (enthalpy) (kJ·mol-1): -2339.8

7. Crystal phase standard claims heat (enthalpy) (kJ·mol-1): -1164.6

8. Flash point (ºC): Undetermined

9. Specific rotation (º): [a] 25/D+20.5°-+21.5°(c=1)

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: Easily soluble in water , slightly soluble in ethanol, insoluble in chloroform, ether, benzene, petroleum ether, oils and fats.

Toxicological data

1. Acute toxicity: LD50: 5000mg/Kg (oral in rats)

Ecological data

None

Molecular structure data

1. Molar refractive index: 35.26

2. Molar volume (cm3/mol): 90.1

3. Isotonic specific volume (90.2K ): 310.3

4. Surface tension (dyne/cm): 140.5

5. Dielectric constant (F/m):

6. Dipole Distance (D):

7, Polarizability (10-24cm3): 13.97

Compute chemical data

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

2. Number of hydrogen bond donors: 4

3. Number of hydrogen bond acceptors: 6

4. Number of rotatable chemical bonds: 2

5. Number of tautomers: 8

6. Topological molecule polar surface area 107

7. Number of heavy atoms: 12

8. Surface charge: 0

9. Complexity: 232

10. Number of isotope atoms: 0

11. Determine the number of atomic stereocenters: 2

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. It is relatively stable in dry air. Impure and many natural products can be oxidized by air and light. Its aqueous solution is unstable and quickly oxidizes to dehydroascorbic acid, especially in neutral or alkaline solutions. It is quickly oxidized and will accelerate oxidation when exposed to light, heat, metal ions such as iron and copper, and can form stable metal salts. It is a relatively strong reducing agent, and the color becomes darker after being stored for a long time, turning into varying degrees of light yellow. LC50 (mouse, intravenous): 518mg/kg.

2.Easily causes deterioration when exposed to air and heat. In alkaline solution It is prone to oxidation and failure. Under air conditions, it quickly deteriorates in aqueous solution and is a strong reducing agent.

3. Exists in flue gas.

4. Widely distributed in animals and plants. Stable to air when dry. Aqueous solutions are rapidly oxidized by air.

Storage method

Sealed packaging in brown glass bottles. Store in a cool, dry place away from light.

Synthesis method

1. Using glucose as raw material, it is hydrogenated under nickel catalysis to form sorbitol, which is then fermented and oxidized by Acetobacter to form L-sorbose, and then condensation reaction occurs with acetone under the catalysis of concentrated sulfuric acid to form diacetone L-sorbose. , and then oxidized to L-ascorbic acid with potassium permanganate under alkaline conditions. The production flow and technology are:

D-glucose reduction ↓ hydrogen, nickel fermentation oxidation ↓ acetobacter condensation ↓ acetone, sulfuric acid oxidation ↓ KMnO4

cyclization, deprotection ↓ HCl gas Body weight crystallization ↓ finished ethanol product

Catalytic hydrogenation of D-glucose using nickel as a catalyst can convert glucose into D-sorbitol. D-sorbitol is oxidized and fermented into L-sorbose under the action of Acetobacter, with a yield of more than 90%. Lsorbose is then separated by crystallization. This process can be carried out continuously and on a large scale.

Using sulfuric acid as a catalyst and treating L-sorbose with acetone, it can be converted into 2,3-O-isopropylidene-α-sorbose and 2,3,4,6-isopropylene. Mixture of propylene-α-L-sorbofuranosose. The reaction solution was neutralized, acetone was removed by distillation, and the product was extracted with toluene. Ferric chloride or ferric bromide can also be used instead of the catalyst sulfuric acid.

In dilute sodium hydroxide solution, sodium hypochlorite is used as the oxidant and nickel chloride is used as the catalyst to oxidize 2,3,4,6-isopropylideneαLsorbofuranos into 2,3,4,6-bis(O-isopropylidene)-2-oxo-L-gulonic acid. The yield can reach more than 90%. This oxidation reaction can also be oxidized with potassium permanganate under alkaline conditions, or directly electrochemically oxidized in an alkaline solution, or catalytically oxidized with oxygen in the presence of nickel or palladium.

There are several methods for removing the acetone protecting group and direct cyclization of 2,3,4,6-bis(O-isopropylidene)-2-oxo-L-gulonic acid. kind. One method is to treat gulonic acid with hydrogen chloride gas in a mixed solution of water, chloroform, and ethanol. At the end of the reaction, the product L-ascorbic acid can be filtered, with a yield greater than 80%, and then recrystallized with dilute ethanol to obtain the finished product of ascorbic acid.

Using glucose as raw material, it is oxidized to sorbitol under pressure under a nickel catalyst, and then fermented by Acetobacter and oxidized to L-sorbitol. It reacts with acetone under the catalysis of sulfuric acid to form diacetone-L-sorbitol, which is then oxidized to L-ascorbic acid by potassium permanganate under alkaline conditions.

D-sorbitol is made from glucose, and then oxidized and fermented to produce L-sorbose, which is condensed to form diacetone-L – Sorbose is then oxidized to form diacetone-2-keto-L-gluconic acid, which is then esterified into methyl 2-keto-L-gluconate, reacts with sodium methoxide to form sodium ascorbate, and is finally heated with hydrochloric acid to obtain ascorbic acid.

2.Usually, D-sorbitol can be made from glucose first, and then L-sorbose can be generated through oxidation and fermentation, and then Condensation generates diacetone-L-sorbose, which is then oxidized to generate diacetone-2-keto-L-ketogluconate, which is then esterified into methyl 2-keto-L-gluconate, and finally reacts with sodium methoxide to generate sodium ascorbate, which reacts with Hydrochloric acid is heated together to produce ascorbic acid.

Purpose

1. Can be used as nutritional supplement and antioxidant. Ascorbic acid is found in many foodsFor antioxidants, include processed fruits, vegetables, meat, fish, dried fruits, soft drinks and beverages. Added to pure fruit juice, it can maintain the flavor for a long time and strengthen vitamin C; added to cans and syrups, it can prevent peaches, apricots, cherries, etc. from changing color and taste when canned; added to beer and carbonated water, it can prevent oxidation and flavor deterioration. It can also be used as a wheat flour improver.

2.Reagents for the determination of arsenic, iron, iodine, bismuth, calcium, magnesium, titanium, tungsten, antimony and phosphorus. Reference material for acid anhydride determination. Also used as nutritional supplement and antioxidant.

3.Used as antioxidant and food nutrition fortifier. It can be used for fermented flour products, the maximum usage amount is 0.2g/kg; it can also be used for beer, the maximum usage amount is 0.04g/kg :Arial;”>g/kg.

4.Vitamin C participates in the body’s complex metabolic processes and can promote growth and enhance resistance to disease. This product has strong reducing properties and can be used as an antioxidant. When vitamin C is lacking, wounds or ulcers are not easy to heal, bones and teeth are easily broken, and scurvy symptoms occur: capillary permeability increases, the fragility increases, and it is easy to rupture and bleed; in severe cases, muscles and internal organs bleed, leading to death. Our country stipulates that it can be used to strengthen sandwich hard candies, and the usage amount is 2000~6000mg/kg; in high-speed iron cereals and their products (eat 50g of such foods per day) The dosage used in fortified infant foods is 800~1000mg/kg; the dosage used in fortified infant foods is 300~500 ;”>mg/kg; used in fortified canned fruits at a dosage of 200 to 400mg/kg; used in fortified liquids and milk drinks The dosage used in fortified fruit puree is 120~240mg/kg; the dosage used in fortified fruit puree is 50~100mg/kg “>mg/kg.

5.Vitamin C participates in the body’s complex metabolic processes, can promote growth and enhance resistance to disease, and can improve poultry production. Egg volume and improved egg shell quality. When animals are deficient in vitamin C, they will suffer from symptoms such as loss of appetite, growth stagnation, dull coat, and anemia.

6.Used as analytical reagents, such as reducing agents and masking agents. Used as chromatographic analysis reagents.

7.Used as an antioxidant in cosmetics and food to prevent pigmentation (old spots, freckles, chloasma) . The dosage in cosmetics is 0.1% to 0.5%, and the dosage in food is 0.005% to 0.5%.

8.Ascorbic acid is used in zinc-iron alloy plating, nickel-iron alloy electroplating solutions, precious metal chemical passivation solutions, and can also be used in solutions chemical analysis.

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