Cinnamyl acetate Cinnamyl acetate

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:103-54-8

MDL number:MFCD00008722

EINECS number:203-121-9

RTECS number:GE2275000

BRN number:None

PubChem number:24850157

Physical property data

1. Properties: colorless or slightly yellow liquid

2. Density (g/mL, 20℃): 1.0567

3. Relative vapor density (g/mL , air = 1): not determined

4. Melting point (ºC): not determined

5. Boiling point (ºC, normal pressure): not determined

6. Boiling point (ºC, 0.133kPa): 114

7. Refractive index (n/25D): 1.540-1.543

8. Flash point (ºC): 110

9. Specific optical rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20.2ºC): 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) partition coefficient : Undetermined

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

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

19. Solubility: Easily soluble in ethanol and ether, almost insoluble in water and glycerol.

Toxicological data

1. Skin/eye irritation: Standard Dresser test: Male skin contact, 16mg/48HREACTION SEVERITY, mild reaction; Standard Dresser test: Rabbit skin contact, 100mg/24HREACTION SEVERITY, moderate reaction; Standard Dresser test: Guinea pig skin contact, 100mg/24HREACTION SEVERITY, slight reaction; 2. Acute toxicity: rat oral LD50: 3300mg/kg; mouse oral LD50: 4750mg/kg; mouse peritoneal cavity LD50: 1200mg/kg; guinea pig oral LD50: 4750mg/kg;

Ecological data

Molecular structure data

1. Molar refractive index: 53.18

2. Molar volume (cm³/mol): 166.9

3. Isotonic specific volume (90.2K ): 414.5

4. Surface tension (dyne/cm): 38.0

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 21.08

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.3

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 4

5. Number of tautomers:

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

7. Number of heavy atoms: 13

8. Surface charge: 0

9. Complexity: 179

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

Colorless to light yellow liquid. It has the aroma of impatiens but with hints of hyacinth and jasmine.

Storage method

Sealed, store in a cool and dark place.

Synthesis method

Obtained from the direct esterification of cinnamyl alcohol and acetic acid. After the esterification reaction, the finished product is obtained through neutralization, washing, drying and vacuum distillation.

Purpose

Prepare soaps and daily cosmetic fragrances. It is used as a fixative and fragrance ingredient in the preparation of lily of the valley, jasmine and gardenia essences and oriental-flavored perfumes. As edible spices, according to the provisions of Japan’s “Food Additives Official Protocol”, the purity is required to be above 98%, and it must not be used for purposes other than flavoring. Food flavors such as cinnamon, apple, cherry, and pineapple can also be prepared and used in condiments and candies.