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.