Isobutyl butyrate
Properties
- Molecular formula
- C8H16O2
- Molar mass
- 144.21 g/mol
- Exact mass
- 144.1150 Da
- Density
- 0.858–0.863 g/mL
- Boiling point
- 156.9 °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 1,510 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
539-90-2SMILES
CCCC(=O)OCC(C)CInChIKey
RGFNRWTWDWVHDD-UHFFFAOYSA-NInChI
InChI=1S/C8H16O2/c1-4-5-8(9)10-6-7(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
7 names
- Butanoic acid, 2-methylpropyl ester
- Butyric acid, isobutyl ester
- 2-Methylpropyl butyrate
- Isobutyl n-butyrate
- Isobutyl butanoate
- 2-Methylpropyl butanoate
- NSC 406938
Work with Isobutyl butyrate
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
Isobutyl hexanoate105-79-375 % similar
Diisobutyl adipate141-04-873 % similar
Isoamyl butyrate106-27-469 % similar
Isobutyl propionate540-42-167 % similar
Isobutyl isovalerate589-59-363 % similar
Tributyrin60-01-562 % similar
(2R)-Oxiran-2-ylmethyl butanoate60456-26-062 % similar
(+)-Glycidyl butyrate65031-96-162 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.