Isobutyl Phenylacetate Isobutyl Phenylacetate
Structural formula
| Business number | 02LQ |
|---|---|
| Molecular formula | C12H16O2 |
| Molecular weight | 192.25 |
| label |
Isobutyl phenylacetate, 2-methylpropyl phenylacetate, Isobutylphenylacetate, Phenylacetic Acid Isobutyl Ester, C6H5CH2CO2CH2CH(CH3)2 |
Numbering system
CAS number:102-13-6
MDL number:MFCD00026482
EINECS number:203-007-9
RTECS number:CY1681950
BRN number:None
PubChem number:24900921
Physical property data
1. Properties: colorless transparent liquid
2. Density (g/mL, 18℃): 0.999
3. Relative vapor density (g/mL, air = 1): Undetermined
4. Melting point (ºC): Undetermined
5. Boiling point (ºC, normal pressure): 247
6. Boiling point ( ºC, kPa): Undetermined
7. Refractive index: 1.487
8. Flash point (ºC): 116
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 Determined
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: Insoluble in water and Glycerol, soluble in ethanol and ether.
Toxicological data
1. Acute toxicity: rat oral LD5O: >5000mg/kg; rabbit transdermal LD5O: >5000mg/kg
Ecological data
This substance is slightly hazardous to water.
Molecular structure data
1. Molar refractive index: 56.06
2. Molar volume (cm3/mol): 192.1
3. Isotonic specific volume (90.2K ): 465.1
4. Surface tension (dyne/cm): 34.3
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 22.22
Compute chemical data
1. Hydrophobic parameter calculation reference value (XlogP): 3.2
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 5
5. Mutual transformationNumber of conformers:
6. Topological molecular polar surface area (TPSA): 26.3
7. Number of heavy atoms: 14
8. Surface charge: 0
9. Complexity: 169
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. The number of uncertain atomic stereocenters: 0
13. The number of determined chemical bond stereocenters: 0
14. The number of uncertain chemical bond stereocenters: 0
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15. Number of covalent bond units: 1
Properties and stability
Avoid contact with oxides.
Storage method
Store in a cool, ventilated warehouse. Keep away from fire, heat sources and anti-static. Keep container tightly sealed. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. Suitable materials should be available in the storage area to contain spills.
Synthesis method
The crude product is obtained through the esterification reaction of phenylacetic acid and isobutanol under the catalysis of sulfuric acid, and the finished product is obtained through neutralization, water washing and vacuum distillation.
Purpose
Used in food flavor formulations, mainly used to prepare chocolate, cream, caramel and other flavors.
