Benzyl isobutyrate Benzyl isobutyrate

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:103-28-6

MDL number:MFCD00048315

EINECS number:203-095-9

RTECS number:NQ4550000

BRN number:1869299

PubChem number:24900881

Physical property data

1. Properties: colorless liquid with jasmine-like and fruity aroma.

2. Density (g/mL, 25℃): 1.0159

3. Relative density (20℃, 4℃): 1.0075

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 228, 114ºC (2666pa)

6. Refractive index at room temperature (n²⁰): 1.4883

7. Refractive index: 1.49

8. Flash point (ºC): 59

9. Specific rotation (º): not Determined

10. Autoignition point or ignition temperature (ºC): Not determined

11. Vapor pressure (mmHg, 20ºC): Not determined

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) distribution coefficient: Undetermined

17. Explosion upper limit ( %, V/V): Undetermined

18. Lower explosion limit (%, V/V): Undetermined

19. Solubility: soluble in ethanol and most non-volatile Sex oil, slightly soluble in propylene glycol, insoluble in glycerin.

Toxicological data

Acute toxicity: Rat oral LD50: 2850mg/kg;

Ecological data

Usually not harmful to water.

Molecular structure data

1. Molar refractive index: 51.43

2. Molar volume (cm³/mol): 175.6

3. Isotonic specific volume (90.2K ): 425.3

4. Surface tension (dyne/cm): 34.3

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7. Polarizability: 20.39

Compute chemical data

1. Hydrophobic parameter calculation reference value (XlogP): 3

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. Complex Degree: 158

10. Number of isotope atoms: 0

11. Number of determined atomic stereocenters: 0

12. Uncertain number of atomic stereocenters : 0

13. Determined number of chemical bond stereocenters: 0

14. Uncertain number of chemical bond stereocenters: 0

15. Covalent bond unit Quantity: 1

Properties and stability

1. Avoid contact with strong oxidants.

2. Found in oriental tobacco leaves.

Storage method

Store in a cool, ventilated warehouse. Keep away from fire and heat sources. should be kept away from oxidizer, do not store together. Equipped with the appropriate variety and quantity of fire equipment. The storage area should be equipped with emergency release equipment and suitable containment materials.

Synthesis method

1. Made from the esterification of benzyl alcohol and isobutyric acid.
2. Obtained from benzyl alcohol and butyraldehyde under the catalysis of lead ethanol.

3. Tobacco: OR, 26. It can be obtained by esterification reaction of isobutyric acid and benzyl alcohol.

Purpose

Can be used in food flavor and daily chemical flavor formulations.