Butyl isobutyrate
Properties
- Molecular formula
- C8H16O2
- Molar mass
- 144.21 g/mol
- Exact mass
- 144.1150 Da
- Density
- 0.8721 g/mL (at 20 °C)
- Boiling point
- 154–155 °C
- logP
- 1.99Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 4
Hazards
Warning
- H226 Flammable liquid and vapor100% of notifiers
Aggregated from 1,641 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
97-87-0SMILES
CCCCOC(=O)C(C)CInChIKey
JSLCOZYBKYHZNL-UHFFFAOYSA-NInChI
InChI=1S/C8H16O2/c1-4-5-6-10-8(9)7(2)3/h7H,4-6H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
9 names
- Propanoic acid, 2-methyl-, butyl ester
- Isobutyric acid, butyl ester
- n-Butyl isobutyrate
- 1-Butyl 2-methylpropionate
- 1-Butyl isobutyrate
- Butyl isobutanoate
- Butyl 2-methylpropanoate
- Butyl 2-methylpropionate
- Butyl 2-methyl-1-propanoate
Work with Butyl isobutyrate
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
Hexyl isobutyrate2349-07-785 % similar
Propyl isobutyrate644-49-577 % similar
n-Butyl lactate138-22-765 % similar
Butyl 2-methyl butyrate15706-73-765 % similar
Butyl (2S)-2-hydroxypropanoate34451-19-965 % similar
Dibutyl tartrate87-92-363 % similar
Butyl (2S)-2-hydroxybutanoate132513-51-058 % similar
Ethyl isobutyrate97-62-157 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds