Benzyl cinnamate Benzyl cinnamate

Structural formula

• Numbering system
• Physical property data
• Toxicological data
• Ecological data
• Molecular structure data
• Computing chemical data
• More
  • Properties and Stability
  • Storage method
  • Synthesis method
  • Purpose

Numbering system

CAS number:103-41-3

MDL number:MFCD00004789

EINECS number:203-109-3

RTECS number:GD8400000

BRN number:2051339

PubChem number:24890293

Physical property data

1. Properties: white crystal. Has a weak, sweet balsamic aroma.

2. Density (g/mL, 20/4℃): 1.128

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

4. Melting point (ºC): 37~39

5. Boiling point (ºC, normal pressure): 195~200 (666.5pa)

6. Boiling point (ºC, normal pressure) 2.93kPa): 228～230

7. Refractive index _(n²⁰_D): 1.4035

8. Flash point (ºC): >100

9. Specific rotation (º): Undetermined

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

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

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

19. Solubility: Soluble in ethanol, ether and oils, almost insoluble in water, propylene glycol and glycerin.

Toxicological data

1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24H reaction severity, mild reaction; 2. Acute toxicity: rat oral LD50: 5530mg/kg; guinea pig oral LD50: 3760mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 73.03

2. Molar volume (cm³/mol): 211.0

3. Isotonic specific volume (90.2K ): 546.8

4. Surface tension (dyne/cm): 45.0

5. Dielectric constant:

6. Dipole moment (10^{– 24}cm³):

7. Polarizability: 28.95

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.8

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:

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

7. Number of heavy atoms: 18

8. Surface charge: 0

9. Complexity: 271

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: 1

14. Number of uncertain chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

1. Avoid contact with strong oxidants.

2. Exist in smoke.

Storage method

1. Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. 2. Equip with corresponding varieties and quantities of fire-fighting equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Mainly adopt compounding method and condensation method. The esterification method uses cinnamic acid as raw material, first neutralizes it with sodium hydroxide, and then performs esterification reaction with chlorotoluene. The condensation method is obtained by condensation reaction using benzyl acetate and benzaldehyde as raw materials.

2.Using natural product extraction method and cinnamic acid synthesis method. The natural product extraction method is obtained by extracting benzyl cinnamate that exists in balsam of Peru, turlu balsam and benzoin. The cinnamic acid synthesis method uses cinnamic acid as raw material, first neutralizes it with sodium hydroxide solution, then performs esterification reaction with chlorotoluene, and finally refines it.

3. Direct esterification method of cinnamic acid and benzyl alcohol: method of transesterification using benzyl alcohol and methyl cinnamate: method of interaction between sodium cinnamate and benzyl chloride: by acetic acid Claisen condensation of benzyl esters and benzoic acid.

Purpose

1. Ester synthetic fragrances. It is mainly used as a fixative for oriental essences and artificial cologne, and can also be used as a soap fragrance.

2.UV absorber. Mainly used in sunscreen and tanning cosmetics. The maximum absorption wavelength of ultraviolet light is 310nm. The amount added is usually less than 5%. In addition, it is also used to prepare artificial ambergris and oriental flavors as fixatives. It is also used as a raw material for flavoring soaps and cosmetics.

3. Used in food flavor formulations, often used to prepare apricot, cherry, pineapple and other fruity flavors.