Butyl isovalerate Butyl isovalerate
Structural formula
| Business number | 02YT |
|---|---|
| Molecular formula | C9H18O2 |
| Molecular weight | 158.24 |
| label |
3-methylbutylbutyrate, 1-Butyl isovalerate, 1-Butylisovalerate, 3-Methyl-butanoic acid butylester, 3-Methylbutanoic acidbutylester, 3-Methyl-butyric acidbutylester, Butyl 3-methylbutyrate, Butyl3-methylbutyrate, n-Butyl 3-methylbutanoate |
Numbering system
CAS number:109-19-3
MDL number:MFCD00048775
EINECS number:203-654-7
RTECS number:NY1502000
BRN number:1702649
PubChem number:24881753
Physical property data
1. Properties: colorless to light yellow liquid with banana and blue cheese aroma.
2. Density (g/mL, 25℃): 0.858
3. Relative density (20℃, 4℃): 0.8608
4. Relative Density (25℃, 4℃): 0.861686.9
5. Boiling point (ºC, normal pressure): 175.5755
6. Refractive index at room temperature (n20): 1.4088
7. Refractive index (D20): 1.409
8. Flash point (ºC): Not determined
9. Specific rotation (ºC): Undetermined
10. Autoignition point or ignition temperature (ºC): Not determined
11. Vapor pressure (mmHg, 20ºC): Not determined
12. Saturated vapor pressure (kPa, ℃): Not determined
13. Heat of combustion (KJ/mol): Undetermined
14. Critical temperature (ºC): Undetermined
15. Critical pressure (KPa): Undetermined
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16. The logarithmic value of the oil-water (octanol/water) partition coefficient: Undetermined
17. The upper limit of explosion (%, V/V): Undetermined
18. Lower explosion limit (%, V/V): Undetermined
19. Solubility: Insoluble in water, soluble in ethanol and most organic solvents and non-volatile oils, insoluble in propylene glycol.
Toxicological data
1. Skin/eye irritation
Standard Draize test: rabbit, skin contact: 500mg/24H, severity of reaction: mild.
1. Acute toxicity: rat oral LD50: >5mg/kg; rabbit oral LD50: 8230mg/kg; rabbit skin contact LD50: >5mg/kg;
Ecological data
None yet
Molecular structure data
1. Molar refractive index: 45.47
2��� Molar volume (cm3/mol): 180.9
3. Isotonic specific volume (90.2K): 412.3
4. Surface tension (dyne/ cm): 26.9
5. Polarizability (10-24cm3): 18.02
Compute chemical data
1. Reference value for hydrophobic parameter calculation (XlogP): 2.6
2. Number of hydrogen bond donors: 0
3. Number of hydrogen bond acceptors: 2
4. Number of rotatable chemical bonds: 6
5. Number of tautomers: none
6. Topological molecule polar surface area 26.3
7. Number of heavy atoms: 11
8. Surface charge: 0
9. Complexity: 108
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 yet
Storage method
None yet
Synthesis method
It is produced by boiling esterification of isovaleric acid and n-butanol in benzene medium for a long time in the presence of sulfuric acid.
Purpose
GB 2760-96 stipulates that edible spices are allowed to be used. Mainly used for preparing dairy, cheese and banana flavors.