phenylethyl phenylacetate 2-phenylethyl phenyl acetate

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:102-20-5

mdl number:mfcd00022049

einecs number:203-013-1

rtecs number:aj3255000

brn number:none

pubchem number:24901358

physical property data

1. characteristics: 26℃below it is a white crystal, 26℃ the above is a colorless to light yellow liquid.

2. density (g/ml,25℃): 1.082

3. relative vapor density (g/ml,air =1): undetermined

4. melting point (ºc): 28

5. boiling point (ºc,normal pressure):325

6. boiling point (ºc, kpa): not determined

7. refractive index:1.55

8. flashpoint (ºc): undetermined

9. specific optical rotation (º): undetermined

10. autoignition point or ignition temperature (ºc): undetermined

11. vapor pressure (mmhg,20.2ºc): undetermined

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. oil and water (�the logarithmic value of the partition coefficient for alcohol/water): undetermined

17. explosion limit (%,v/v): undetermined

18. lower explosion limit (%,v/v): undetermined

19. solubility:insoluble in water, soluble in ethanol.

toxicological data

acute toxicity: rat oral ld50: 15mg/kg;
mice orally ld50：3190mg/kg;
guinea pigs orally ld50：3190mg/kg;

ecological data

none yet

molecular structure data

none yet

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): none

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 6

5. number of tautomers: none

6. topological molecule polar surface area 26.3

7. number of heavy atoms: 18

8. surface charge: 0

9. complexity: 238

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

none yet

storage method

none yet

synthesis method

it is formed by the esterification of phenylacetic acid and phenylethyl alcohol in the presence of sulfuric acid; it can also be used in hydrogen chloride gas derived from direct esterification in the presence of

purpose

used as a fixative for the preparation of honey, cherry, almond and other flavors

number: 0

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 6

5. number of tautomers: none

6. topological molecule polar surface area 26.3

7. number of heavy atoms: 18

8. surface charge: 0

9. complexity: 238

10. number of isotope atoms: 0

11. determine the number of atomic stereocenters: 0

12. uncertain atomic stereocenter number of stereocenters: 0

13. determine the number of stereocenters of chemical bonds: 0

14. uncertain number of stereocenters of chemical bonds: 0

15. total number of price key units: 1

properties and stability

none yet

storage method

none yet

synthesis method

it is formed by the esterification of phenylacetic acid and phenylethyl alcohol in the presence of sulfuric acid; it can also be used in hydrogen chloride gas derived from direct esterification in the presence of

purpose

used as a fixative for the preparation of honey, cherry, almond and other flavors