Butyl isobutyrate
Structural formula
| Business number | 02CU |
|---|---|
| Molecular formula | C8H16O2 |
| Molecular weight | 144.21 |
| label |
Butyl-2-methylpropionate, 2-Methylbutylpropionate, n-Butyl isobutyrate, (CH3)2CHCO2(CH2)3CH3, N-butyl isobutyrate, N-butyl 2-methylpropanoate, 2-Methyl-propanoic acid ester, 2-Methylpropanoic acidbutylester, Butyl ester of 2-methylpropanoic acid, Butyl isobutanoate, Butylisobutanoate, Isobutyric acid, butyl ester, Flavors and fragrances |
Numbering system
CAS number:97-87-0
MDL number:MFCD00028773
EINECS number:202-614-6
RTECS number:UA2466945
BRN number:None
PubChem number:24900902
Physical property data
1. Properties: colorless liquid with a strong fruity aroma like fresh apple and pineapple.
2. Density (g/mL, 25℃): 0.862
3. Relative density (20℃, 4℃): 0.8618
4. Relative Density (25℃, 4℃): 0.798487.5
5. Boiling point (ºC, normal pressure): 155-156
6. Refractive index at room temperature (n20): 1.4025
7. Refractive index: 1.401
8. Flash point (ºC): 45
9 . Specific rotation (º): Undetermined
10. Autoignition point or ignition temperature (ºC): Undetermined
11. Vapor pressure (mmHg, ºC): Undetermined
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. Explosion lower limit (%, V/V): Undetermined
19. Solubility : Miscible in ethanol, ether and most non-volatile oils, insoluble in propylene glycol, glycerol and water.
Toxicological data
Rat acute oralLD50, rabbit transdermalLD50 are all > 5g/kg. In the closing condition�, The product was applied on rabbit skin and no irritation was found after 1 day. A two-day closed skin contact test was conducted on humans with 4% petroleum jelly and no irritation was found.
Ecological data
None
Molecular structure data
1. Molar refractive index: 40.84
2. Molar volume (cm3/mol): 164.4
3. Isotonic specific volume (90.2K ): 372.5
4. Surface tension (dyne/cm): 26.3
5. Polarizability (10-24cm3): 16.19
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.4
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 5
5. Number of tautomers: none
6. Topological molecule polar surface area 26.3
7. Number of heavy atoms: 10
8. Surface charge: 0
9. Complexity: 97.4
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: 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
1.Produced by catalysis of isobutyric acid and n-butanol in the presence of concentrated sulfuric acid.
Purpose
Mainly used for preparing pineapple, apple and berry type flavors. It is used as a modifier for top fragrance in daily chemical fragrances.
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