(±)-3-Methyl-2-oxovaleric acid

C6H10O3CAS 1460-34-0130.14 g/mol

Open in Covalent MOL file
OOOH
Carboxylic acidKetone

Properties

Molecular formula
C6H10O3
Molar mass
130.14 g/mol
Exact mass
130.0630 Da
Melting point
30 °C
Boiling point
78–80 °C (at 12 Torr)
logP
0.69Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

Warning
Irritant (GHS07)

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264+P265, P280, P305+P351+P338, P337+P317

Identifiers

CAS number
1460-34-0
SMILES
CCC(C)C(=O)C(=O)O
InChIKey
JVQYSWDUAOAHFM-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3/c1-3-4(2)5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

19 names · show all
  • Pentanoic acid, 3-methyl-2-oxo-
  • Valeric acid, 3-methyl-2-oxo-
  • 3-Methyl-2-oxopentanoic acid
  • α-Oxo-β-methylvaleric acid
  • α-Oxo-β-methyl-n-valeric acid
  • α-Keto-β-methylvaleric acid
  • 2-Oxoisoleucine
  • 2-Oxo-3-methylvaleric acid
  • α-Keto-β-Methyl-n-valeric acid
  • 3-Methyl-2-oxovaleric acid
  • 2-Oxo-3-methyl-n-valeric acid
  • DL-3-Ethyl-3-methylpyruvic acid
  • Dl-3-Methyl-2-oxovaleric acid
  • DL-3-Methyl-2-oxopentanoic acid
  • DL-3-Methyl-2-oxopentanoate
  • 2-Oxo-3-methylpentanoic acid
  • 3-Methyl-2-ketovaleric acid
  • 2-Oxo-3(RS)-methylvaleric acid
  • Alpha-Keto-beta-methylvaleric acid

Work with (±)-3-Methyl-2-oxovaleric 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 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.

Calcium 3-methyl-2-oxopentanoate66872-75-1Salt Pentanoic acid, 3-methyl-2-oxo-, calcium salt (2:1), (3S)-51828-96-7Salt, defined stereoisomer

Similar compounds

2-Methylbutanoic acid116-53-054 % similar (+)-2-Methylbutanoic acid1730-91-254 % similar 2-Methylbutanoic acid600-07-754 % similar Alpha-ketoisovaleric acid759-05-752 % similar (±)-Methyl 2-methylbutanoate868-57-545 % similar 3-Methylpentan-2-one565-61-745 % similar 3,5-Dimethyl-1,2-cyclopentanedione13494-07-041 % similar Ethyl 2-methylbutanoate7452-79-139 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

Ethyl 2-(hydroxymethyl)-2-propenoate10029-04-6 Ethyl 4-hydroxycrotonate10080-68-9 Ethyl 2-[(2S)-oxiran-2-yl]acetate112083-63-3 Propionic anhydride123-62-6 3-(2-Propyn-1-yloxy)-1,2-propanediol13580-38-6 2-Hydroxyadipaldehyde141-31-1 Ethyl acetoacetate141-97-9 (R)-2,2-Dimethyl-1,3-dioxolane-4-carbaldehyde15186-48-8

Elsewhere

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