Phenethyl butyrate Phenethyl butyrate
Structural formula
| Business number | 02NR |
|---|---|
| Molecular formula | C12H16O2 |
| Molecular weight | 192.25 |
| label |
2-phenylethyl butyrate, 2-Phenethyl butanoate |
Numbering system
CAS number:103-52-6
MDL number:MFCD00048718
EINECS number:203-119-8
RTECS number:ET5956200
BRN number:None
PubChem number:24901352
Physical property data
1. Properties: Undetermined
2. Density (g/mL, 20℃): 0.998
3. Relative vapor density (g/mL, air=1) : Undetermined
4. Melting point (ºC): Undetermined
5. Boiling point (ºC, normal pressure): 238
6. Boiling point (ºC, kPa): Not determined
7. Refractive index: 1.49
8. Flash point (ºC): Not determined
9. Specific 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. Log value of oil-water (octanol/water) partition coefficient: Undetermined
17. Explosion upper limit (%, V/V): Undetermined
18. Explosion lower limit (%, V/V): Undetermined
19. Solubility: Undetermined
Toxicological data
1. Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24HREACTION SEVERITY, slight reaction; 2. Acute toxicity: rat oral LD50: 4600μL/kg; rabbit oral LDLo: 2mg/kg; Rabbit skin contact LD50: >5mL/kg;
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 56.10
2. Molar volume (cm3/mol): 191.7
3. Isotonic specific volume (90.2K ): 467.7
4. Surface tension (dyne/cm): 35.3
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 22.24
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.Chongyuan��Number: 14
8. Surface charge: 0
9. Complexity: 160
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
None yet
Purpose
None yet
