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.
