Isopropyl isobutyrate
Properties
- Molecular formula
- C7H14O2
- Molar mass
- 130.19 g/mol
- Exact mass
- 130.0994 Da
- Density
- 0.845–0.85 g/mL
- Boiling point
- 120.7 °C
- logP
- 1.59Crippen estimate
- Polar surface area
- 26.3 Ų
- H-bond donors / acceptors
- 0 / 2
- Rotatable bonds
- 2
Hazards
Danger
- H225 Highly Flammable liquid and vapor31.6% of notifiers
Aggregated from 133 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
617-50-5SMILES
CC(C)OC(=O)C(C)CInChIKey
WVRPFQGZHKZCEB-UHFFFAOYSA-NInChI
InChI=1S/C7H14O2/c1-5(2)7(8)9-6(3)4/h5-6H,1-4H3Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
4 names
- Propanoic acid, 2-methyl-, 1-methylethyl ester
- Isobutyric acid, isopropyl ester
- Isopropyl 2-methylpropanoate
- 2-Methylpropanoic acid 2-propyl ester
Work with Isopropyl 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
Diisopropyl tartrate2217-15-458 % similar
Diisopropyl (-)-tartrate62961-64-258 % similar
Isobutyric anhydride97-72-357 % similar
Isopropyl lactate617-51-656 % similar
1-Methylethyl (2S)-2-hydroxypropanoate63697-00-756 % similar
Methyl isobutyrate547-63-752 % similar
L-Alanine isopropyl ester hydrochloride39825-33-750 % similar
L-Alanine isopropyl ester hydrochloride62062-65-150 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue.