Benzyl dodecanoate

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:140-25-0

MDL number:None

EINECS number:205-405-8

RTECS number:JR3425000

BRN number:None

PubChem ID:None

Physical property data

1. Melting point (℃): 9.5

2. Boiling point (12mm, ℃): 211

3. Density (g/cm³ ): 0.94 

^{4, Flash point (℃): 171}

Toxicological data

1. Skin/eye irritation data: Rabbit skin contact: 500mg/24H moderate reaction

2. Acute toxicity: oral LD50mg/kg in rats

3. Under closed conditions, The product produced moderate irritation 1 day after being applied to rabbit skin. If a Vaseline preparation with a concentration of 30% was used in a closed skin contact test on humans, no irritation was found after two days. The same concentration has been tested on humans to the maximum extent and no allergic reactions have occurred.

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 35.71

2. Molar volume (cm³/mol): 115.6

3. Isotonic specific volume (90.2K ): 292.1

4. Surface tension (dyne/cm): 40.7

5. Polarizability (10-24cm3): 14.15

Compute chemical data

1. Reference value for hydrophobic parameter calculation (XlogP): 6.8

2. Number of hydrogen bond donors: 0

3. Number of hydrogen bond acceptors: 2

4. Number of rotatable chemical bonds: 13

5. Number of tautomers: none

6. Topological molecule polar surface area 26.3

7. Number of heavy atoms: 21

8. Surface charge: 0

9. Complexity: 244

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

Colorless to slightly yellow liquid. Light oil or light waxy scent.

Storage method

Store in a cool and ventilated place.

Synthesis method

It is obtained by catalytic esterification of lauric acid and benzyl alcohol in the presence of concentrated sulfuric acid.

Purpose

A trace amount of the flower wax is used to synergistically modify the floral wax scent, especially for jasmine scent, which is more harmonious with benzyl alcohol and many benzyl esters. The main fragrance is used to make the floral scent rich and thick.