Alpha-ketoisovaleric acid
Properties
- Molecular formula
- C5H8O3
- Molar mass
- 116.12 g/mol
- Exact mass
- 116.0473 Da
- Density
- 1.115–1.12 g/mL
- Melting point
- 31.5 °C
- Boiling point
- 170.5 °C
- logP
- 0.30Crippen estimate
- Polar surface area
- 54.4 Ų
- H-bond donors / acceptors
- 1 / 2
- Rotatable bonds
- 2
Hazards
Danger
- H302 Harmful if swallowed33.3% of notifiers
- H314 Causes severe skin burns and eye damage66.7% of notifiers
- H318 Causes serious eye damage33.3% of notifiers
Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.
Precautionary statements
P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, P501
Identifiers
CAS number
759-05-7SMILES
CC(C)C(=O)C(=O)OInChIKey
QHKABHOOEWYVLI-UHFFFAOYSA-NInChI
InChI=1S/C5H8O3/c1-3(2)4(6)5(7)8/h3H,1-2H3,(H,7,8)Weigh it out
Type any one amount. The others follow from the molar mass and density.
Names and synonyms
19 names · show all
- Butanoic acid, 3-methyl-2-oxo-
- Butyric acid, 3-methyl-2-oxo-
- 3-Methyl-2-oxobutanoic acid
- α-Ketoisovaleric acid
- 2-Ketoisovaleric acid
- α-Oxoisovaleric acid
- 2-Oxoisovaleric acid
- Dimethylpyruvic acid
- α-Oxo-β-methylbutyric acid
- 2-Oxo-3-methylbutanoic acid
- 2-Oxo-3-methylbutyric acid
- α-Keto-β-Methylbutyric acid
- α-Keto-Isovaleric acid
- 3-Methyl-2-oxobutyric acid
- Ketovaline
- 3-Methyl-2-oxobutyrate
- Isopropylglyoxylic acid
- 2-Keto-3-Methylbutyric acid
- 2-Keto-Isovaleric acid
Work with Alpha-ketoisovaleric acid
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
Stereoisomers, salts and isotopologues
The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.
Similar compounds
(±)-3-Methyl-2-oxovaleric acid1460-34-052 % similar
Isobutyric acid79-31-243 % similar
Oxalic acid144-62-742 % similar
Alpha-ketoisocaproic acid816-66-039 % similar
Pyruvic acid127-17-338 % similar
Ethyl 3-methyl-2-oxobutanoate20201-24-537 % similar
Ammonium oxalate1113-38-836 % similar
Diisopropyl ketone565-80-036 % similar
Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds