isobutyl n-caproate isobutyl n-caproate

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: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.