Sodium α-ketoisocaproate

C6H9NaO3CAS 4502-00-5152.12 g/mol

Open in Covalent MOL file
OO−ONa+
Carboxylic acidKetone

Properties

Molecular formula
C6H9NaO3
Molar mass
152.12 g/mol
Exact mass
152.0449 Da
logP
0.31Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
3

Hazards

No GHS classification is on file for this compound. That is not evidence that it is harmless.

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Identifiers

CAS number
4502-00-5
SMILES
CC(C)CC(=O)C([O-])=O.[Na+]
InChI

The InChI we hold for this record describes the parent acid and the metal separately rather than the salt above, so it is not shown here.

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Names and synonyms

11 names
  • Pentanoic acid, 4-methyl-2-oxo-, sodium salt (1:1)
  • Sodium 2-ketoisocaproate
  • 2-Oxo-4-methylpentanoic acid sodium salt
  • Valeric acid, 4-methyl-2-oxo-, sodium salt
  • Pentanoic acid, 4-methyl-2-oxo-, sodium salt
  • Sodium α-keto-isocaproate
  • 4-Methyl-2-oxopentanoic acid sodium salt
  • Sodium α-oxoisocaproate
  • Sodium 4-methyl-2-oxopentanoate
  • Sodium 4-methyl-2-oxovalerate
  • 2-Ketoisocaproic acid sodium salt

Work with Sodium α-ketoisocaproate

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.

Alpha-ketoisocaproic acid816-66-0Free acid Calcium α-ketoisocaproate51828-95-6Salt

Similar compounds

Sodium 2-oxobutyrate2013-26-555 % similar Disodium α-ketoglutarate305-72-652 % similar Sodium 3-methyl-2-oxobutanoate3715-29-545 % similar Sodium oxalate62-76-044 % similar Sodium phenylpyruvate114-76-142 % similar Sodium pyruvate113-24-640 % similar Isobutyl ketone108-83-839 % similar Sodium phenylpyruvate monohydrate122049-54-138 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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