Isobutyric Acid p-Tolyl Ester

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:103-93-5

MDL number:MFCD00026440

EINECS number:203-159-6

RTECS number:NQ5460000

BRN number:None

PubChem number:24901198

Physical property data

1. Properties: colorless liquid. Has a special fruit-like aroma.

2. Density (g/mL, 20℃): 0.993

3. Relative vapor density (g/mL, air=1): Undetermined

4. Melting point (ºC): Undetermined

5. Boiling point (ºC, normal pressure): 237

6. Boiling point (ºC, kPa): Undetermined

7. Refractive index: 1.487

8. Flash point (ºC): Undetermined

9. Specific rotation (º): Undetermined

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

11. Vapor pressure (mmHg, 20.2ºC): 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) partition coefficient: Undetermined

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

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

19. Solubility: Miscible in ethanol, soluble in grease, insoluble in water.

Toxicological data

Acute toxicity: rat oral LD50: 4mL/kg; rabbit skin contact LD50: 3970μL/kg;

Ecological data

None yet

Molecular structure data

1. Molar refractive index: 51.64

2. Molar volume (cm³/mol): 176.7

3. etc.��Specific volume (90.2K): 423.3

4. Surface tension (dyne/cm): 32.9

5. Dielectric constant:

6. Dipole moment (10^-24cm³):

7, Polarizability: 20.47

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: 3

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: 167

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 chemical bond stereocenters: 0

15. Number of covalent bond units: 1

Properties and stability

None yet

Storage method

None yet

Synthesis method

It is produced by the esterification of p-cresol and isobutyric acid.

Purpose

Spice. It is mainly used to prepare various fruit-based flavors, and the dosage is very small.