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.