Propyl isobutyrate
Properties
- Molecular formula
- C7H14O2
- Molar mass
- 130.19 g/mol
- Exact mass
- 130.0994 Da
- Density
- 0.86–0.864 g/mL
- Boiling point
- 135.4 °C
- logP
- 1.60Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 3
Hazards
Warning
- H226 Flammable liquid and vapor100% of notifiers
Aggregated from 157 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
644-49-5SMILES
CCCOC(=O)C(C)CInChIKey
AZFUASHXSOTBNU-UHFFFAOYSA-NInChI
InChI=1S/C7H14O2/c1-4-5-9-7(8)6(2)3/h6H,4-5H2,1-3H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
5 names
- Propanoic acid, 2-methyl-, propyl ester
- Isobutyric acid, propyl ester
- Propyl 2-methylpropanoate
- n-Propyl isobutyrate
- NSC 406702
Work with Propyl 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
Butyl isobutyrate97-87-077 % similar
Hexyl isobutyrate2349-07-771 % similar
Propyl (2S)-2-hydroxypropanoate53651-69-762 % similar
Propyl lactate616-09-162 % similar
Ethyl isobutyrate97-62-162 % similar
Isoamyl isobutyrate2050-01-361 % similar
Isobutyl isobutyrate97-85-859 % similar
cis-3-Hexenyl isobutyrate41519-23-756 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.