Butyl isovalerate
Properties
- Molecular formula
- C9H18O2
- Molar mass
- 158.24 g/mol
- Exact mass
- 158.1307 Da
- Density
- 0.87 g/mL
- Boiling point
- 150 °C
- Flash point
- 53 °C
- logP
- 2.38Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 5
Hazards
Warning
- H226 Flammable liquid and vapor97.4% of notifiers
Aggregated from 1,684 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, P501
Identifiers
CAS number
109-19-3SMILES
CCCCOC(=O)CC(C)CInChIKey
AYWJSCLAAPJZEF-UHFFFAOYSA-NInChI
InChI=1S/C9H18O2/c1-4-5-6-11-9(10)7-8(2)3/h8H,4-7H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
9 names
- Butanoic acid, 3-methyl-, butyl ester
- Isovaleric acid, butyl ester
- Butyl 3-methylbutyrate
- n-Butyl isovalerate
- Butyl 3-methylbutanoate
- 3-Methylbutyric acid butyl ester
- n-Butyl 3-methylbutyrate
- NSC 6187
- 3-Methylbutanoic acid butyl ester
Work with Butyl isovalerate
Predict the NMR spectrum1H and 13C shifts with multiplicities
Make a solutionWhat to weigh for any molarity and volume
Check drug-likenessLipinski, Veber and lead-likeness
Boiling point under vacuumAt any pressure, from its normal boiling point
Isotope patternExact mass and the mass spectrum pattern
Similar compounds
Isoamyl isovalerate659-70-163 % similar
Dibutyl succinate141-03-762 % similar
Isobutyl isovalerate589-59-362 % similar
Dibutyl adipate105-99-760 % similar
Ethyl isovalerate108-64-560 % similar
Butyl butyrate109-21-760 % similar
Butyl propionate590-01-260 % similar
Butyl valerate591-68-460 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.