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.