Cinnamyl propionate Cinnamyl propionate

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:103-56-0

MDL number:MFCD00048610

EINECS number:203-124-5

RTECS number:GE2360000

BRN number:None

PubChem ID:None

Physical property data

1. Properties: colorless to light yellow liquid with aroma similar to grapes, balsam and spices.

2. Density (g/mL, 20℃): 1.032

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 289

6. Boiling point (ºC, 5mmHg): Undetermined

7. Refractive index: 1.535

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20.2ºC): Not determined

12. Saturated vapor pressure (kPa, 20ºC): 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: Virtually insoluble in water, propylene glycol and glycerin, miscible in ether, Chloroform and most non-volatile oils, 1 ml dissolved in 2 ml, 80% ethanol.

Toxicological data

1. Skin/eye irritation: Standard Dresser test: Rabbit skin contact, 500mg/24HREACTION SEVERITY, slight reaction; 2. Acute toxicity: Rat oral LD50: 3400mg/kg; ​​​ Rabbit skin contact LD50: >5mg/kg ;

��Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 57.81

2. Molar volume (cm³/mol): 183.4

3. Isotonic specific volume (90.2K ): 454.3

4. Surface tension (dyne/cm): 37.6

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 22.91

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.7

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: 14

8. Surface charge: 0

9. Complexity: 191

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

Avoid contact with strong oxidizing agents.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. Keep container sealed and strictly prohibited from contact with air. should be kept away from oxidizer, do not store together. 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

It is produced by direct esterification of cinnamyl alcohol and propionic acid.

Purpose

Spice. Mainly used for preparing grape, raspberry, gooseberry and strawberry flavors.