3-Phenylpropyl Isobutyrate 3-Phenylpropyl Isobutyrate
Structural formula
| Business number | 02NV |
|---|---|
| Molecular formula | C13H18O2 |
| Molecular weight | 206.28 |
| label |
3-phenylpropyl 2-methylpropionate, 3-phenylpropyl isobutyrate, 3-phenylpropyl isobutyrate, FEMA 2893, Hydrocinnamyl isobutyrate, Isobutyric acid 3-phenylpropyl ester, 3-Phenylpropyl isobutyrate, 2-Methyl-propanoic acid3-phenylpropylester, 3-Phenylpropyl, Isobutyric acid,3-phenyl-1-propylester, Propanoicacid,2-methyl-,3-phenylpropylester |
Numbering system
CAS number:103-58-2
MDL number:MFCD00082227
EINECS number:203-125-0
RTECS number:NQ5440000
BRN number:None
PubChem number:24901380
Physical property data
1. Properties: Undetermined
2. Density (g/mL, 20℃): 0.979
3. Relative vapor density (g/mL, air=1) : Undetermined
4. Melting point (ºC): -60
5. Boiling point (ºC, normal pressure): 282
6. Boiling point (ºC, 5mmHg): Not determined
7. Refractive index: 1.486
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, 20ºC): 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
Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24H;
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 60.69
2. Molar volume (cm3/mol): 208.6
3. Isotonic specific volume (90.2K ): 504.9
4. Surface tension (dyne/cm): 34.2
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 24.06
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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: 15
8. Surface charge: 0
9. Complexity: 181
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