Benzyl phenylacetate Benzyl phenylacetate

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:102-16-9

MDL number:MFCD00022045

EINECS number:203-008-4

RTECS number:None

BRN number:None

PubChem number:24900885

Physical property data

1. Properties: colorless liquid with sweet jasmine aroma, like honey.

2. Density (g/mL, 25℃): 1.097

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

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 317-319

6. Boiling point (ºC, kPa): Undetermined

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7. Refractive index: 1.555

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, 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: Miscible in ethanol, chloroform and ether.

Toxicological data

None yet

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 66.69

2. Molar volume (cm³/mol): 202.9

3. Isotonic specific volume (90.2K ): 520.5

4. Surface tension (dyne/cm): 43.2

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 26.44

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3.2

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: 17

8. Surface charge: 0

9. Complexity: 225

10. IsotopesNumber of atoms: 0

11. Determined number of atomic stereocenters: 0

12. Uncertain number of atomic stereocenters: 0

13. Determined Number of stereocenters of chemical bonds: 0

14. Number of stereocenters of uncertain chemical bonds: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

It is made by esterification of benzyl alcohol and phenylacetic acid.

Purpose

Mainly used for edible spices.