chempirical

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

Identifiers

CAS number
4502-00-5
SMILES
CC(C)CC(=O)C([O-])=O.[Na+]
InChIKey
NVPLKQSQRQOWCP-UHFFFAOYSA-N
InChI
InChI=1S/C6H10O3.Na/c1-4(2)3-5(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

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

Similar compounds

Calcium α-ketoisocaproate51828-95-678 % similar Sodium 2-oxobutyrate2013-26-555 % similar Disodium α-ketoglutarate305-72-652 % similar Sodium 3-methyl-2-oxobutanoate3715-29-545 % similar Alpha-ketoisocaproic acid816-66-045 % similar Sodium oxalate62-76-044 % similar Sodium phenylpyruvate114-76-142 % similar Sodium pyruvate113-24-640 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook