phenethyl formate phenethyl formate

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:104-62-1

mdl number:mfcd00021046

einecs number:203-220-7

rtecs number:lq9400000

brn number:2044524

pubchem number:24901356

physical property data

1. properties: colorless liquid with a rose aroma, similar to hyacinth and chrysanthemum aroma, with a slight sweetness like unripe plums.

2. density (g/ml, 25℃): 1.058

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

4. melting point (ºc): undetermined

5. boiling point (ºc, normal pressure): 226,94ºc (1.2kpa)

6. boiling point (ºc, kpa): undetermined

7. refractive index _(n²⁰_d): 1.5075

8. flash point (ºc): 91

9. specific rotation (º): undetermined

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

11. vapor pressure (mmhg, ºc): undetermined

12. saturation 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 (polymer) log value of the partition coefficient (alcohol/water): undetermined

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

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

19. solubility: slightly soluble in water, soluble in most commonly used organic solvents.

toxicological data

acute toxicity: rat oral ld50: 3220mg/kg; rabbit skin contact ld50: >5mg/kg;

ecological data

none yet

molecular structure data

1. molar refractive index: 42.36

2. molar volume (cm³/mol): 142.4

3. isotonic specific volume (90.2k ): 352.2

4. surface tension (dyne/cm): 37.3

5. polarizability (10^-24cm³): 16.79

compute chemical data

1. reference value for hydrophobic parameter calculation (xlogp): 2.1

2. number of hydrogen bond donors: 0

3. number of hydrogen bond acceptors: 2

4. number of rotatable chemical bonds: 4

5. number of tautomers: none

6. topological molecule polar surface area 26.3

7. number of heavy atoms: 11

8. surface charge: 0

9. complexity: 106

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

1. found in flue-cured tobacco leaves, burley tobacco leaves, and oriental tobacco leaves.

storage method

none yet

synthesis method

1. obtained from the direct esterification of phenylethyl alcohol and formic acid.

2. tobacco: bu, 56; or, 57, 26; fc, 40., 18.

purpose

1. can be used in daily chemical flavor formulas and food flavor formulas.