Structural formula
Business number | 02PH |
---|---|
Molecular formula | C11H14O2 |
Molecular weight | 178.23 |
label |
4-methylphenyl 2-methylpropionate, p-Creyl isobutyrate, p-cresol isobutyrate, 2-Methyl-propanoic acid 4-methylphenylester, 4-Methylphenyl 2-methylpropanoate, p-Methylphenyl isobutyrate, P-Methylphenylisobutyrate, Propanoicacid,2-methyl-,4-methylphenylester, P-Tolyl isobutyrate, P-Cresyl isobutyrate, P-Cresol isobutyrate |
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.