Isobutyl Phenylacetate Isobutyl Phenylacetate

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: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.