Methyl cinnamate Methyl 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:103-26-4

MDL number:MFCD00008458

EINECS number:203-093-8

RTECS number:GE0190000

BRN number:386468

PubChem number:24890294

Physical property data

1. Properties: White to slightly yellow crystals with cherry and ester-like aroma.

2. Density (g/mL, 25℃): 1.092

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

4. Melting point (ºC): 34-36

5. Boiling point (ºC, normal pressure): 263

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

7. Refractive index: 1.5771

8. Flash point (ºC): 123

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20ºC): Not determined

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: Easily soluble in alcohol, ether, benzene, olive oil and paraffin. There are two isomers, cis and trans.

Toxicological data

Acute toxicity: rat oral LD50: 2610mg/kg; rabbit skin contact LD50: >5mg/kg;

Ecological data

This substance is slightly hazardous to water.

Molecular structure data

1. Molar refractive index: 48.554

2. Molar volume (cm³/mol): 150.3

3. Isotonic specific volume (90.2K ): 374.7

4. Surface tension (dyne/cm): 38.5

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 19.24

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 2.6

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 atoms: 12

8, Surface charge: 0

9, Complexity: 167

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

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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. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

Obtained from the esterification of cinnamic acid and methanol. The mixture of cinnamic acid, methanol and sulfuric acid was heated to reflux for 5 hours, and excess methanol was added. Cool, separate the acid layer, wash with water, then wash with 10% sodium carbonate solution, and then wash with water until neutral. The crude product is obtained. After recrystallization or vacuum distillation [collect the 132-134°C (2.0kPa) fraction], the finished product methyl cinnamate is obtained. The yield is about 70%.

Purpose

Used as a fixative to prepare carnation and oriental fragrances, and as a daily chemical fragrance. Used in soaps, detergents and other daily chemical products to prepare roses, narcissus, lavender, carnation, lilac, etc. Daily chemical flavor; used as food flavor in flavorants and pastries, used to prepare strawberry, grape, cherry, peach, cream, vanilla and other food flavors.