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.