Isobutyl n-Caproate Isobutyl n-Caproate
Structural formula
| Business number | 02SB |
|---|---|
| Molecular formula | C10H20O2 |
| Molecular weight | 172.26 |
| label |
Isobutyl hexanoate |
Numbering system
CAS number:105-79-3
MDL number:MFCD00048870
EINECS number:203-332-6
RTECS number:MO8389000
BRN number:None
PubChem number:24900913
Physical property data
1. Properties: Transparent colorless to yellow liquid. It has the aroma of apple and cocoa, with green, waxy and fresh pulp, tropical fruit and jackfruit aromas.
2. Density (g/mL, 25℃): 0.856
3. Relative vapor density (g/mL, air=1): Undetermined
4. Melting point (ºC): Undetermined
5. Boiling point (ºC, normal pressure): 348-350
6. Boiling point (ºC, kpa): Undetermined
p>
7. Refractive index: 1.414
8. Flash point (ºC): 76
9. Specific rotation (º): Undetermined
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) partition coefficient: Undetermined
17. Explosion upper limit (%, V/V) : Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Dissolvable in ethanol.
Toxicological data
Skin/eye irritation: Standard Dresser test: rabbit skin contact, 500mg/24HREACTION SEVERITY, moderate reaction;
Ecological data
None
Molecular structure data
1. Molar refractive index: 50.11
2. Molar volume (cm3/mol): 197.4
3. Isotonic specific volume (90.2K ): 452.1
4. Surface tension (dyne/cm): 27.4
5. Dielectric constant:
6. Dipole moment (10-24cm3):
7. Polarizability: 19.86
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 3.4
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 7
5. Number of tautomers: none
6. Topological molecule polar surface area 26.3
7. Number of heavy atoms: 12
8. Surface charge: 0
9. Complexity: 119
10. Number of isotope atoms: 0
11. Determine the number of atomic stereocenters: 0
12. Uncertain number of atomic stereocenters: 0
13. Determine the chemical bond configurationNumber of centers: 0
14. Number of uncertain chemical bond stereocenters: 0
15. Number of covalent bond units: 1
Properties and stability
None
Storage method
None
Synthesis method
Obtained from the direct esterification of hexanoic acid and isobutanol.
Purpose
GB 2760-97 stipulates food spices that are allowed to be used. Mainly used for preparing apple, pear, jackfruit, candied fruit, ice cream, tropical fruit and cocoa flavors.