Isobutyl Benzoate Isobutyl Benzoate
Structural formula
| Business number | 03CA |
|---|---|
| Molecular formula | C11H14O2 |
| Molecular weight | 178.23 |
| label |
2-methylpropyl benzoate, Isobutyl benzoate, C6H5CO2CH2CH(CH3)2, Benzoic acid isobutyl ester, Flavoring |
Numbering system
CAS number:120-50-3
MDL number:MFCD00048344
EINECS number:204-401-3
RTECS number:DH4185000
BRN number:2045961
PubChem number:24851706
Physical property data
Boiling point (ºC): 242
Relative density (20℃, 4℃): 0.9990
Refractive index at room temperature (n 20): 1.4934
Refractive index at room temperature (n25): 1.491525.5
Toxicological data
1. Acute toxicity: Rat oral LD50: 5600mg/kg
Mouse oral LD50: 4800mg/kg
Ecological data
None yet
Molecular structure data
5. Molecular property data:
1. Molar refractive index: 51.88
2. Molar volume (cm3/mol): 177.2
3. Isotonic specific volume (90.2K): 4268.8
4. Surface tension (dyne/cm): 34.2
5. Polarizability (10-24cm3): 20.56
Compute chemical data
1. Hydrophobic parameter calculation reference value (XlogP): 3.6
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:
6. Topological molecular polar surface area (TPSA): 26.3
7. Number of heavy atoms: 13
8. Surface charge: 0
9. Complexity: 158
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 Number: 0
14. Number of uncertain stereocenters of chemical bonds: 0
15. Number of covalent bond units: 1
Properties and stability
None yet
Storage method
None yet
Synthesis method
None yet
Purpose
None yet
