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
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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.