chempirical

Sodium 2-oxobutyrate

C4H5NaO3CAS 2013-26-5124.07 g/mol

Open in Covalent MOL file
OO−ONa+
Carboxylic acidKetone

Properties

Molecular formula
C4H5NaO3
Molar mass
124.07 g/mol
Exact mass
124.0136 Da
logP
-0.33Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
2013-26-5
SMILES
CCC(=O)C([O-])=O.[Na+]
InChIKey
XLTHMCKKCRLNGQ-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O3.Na/c1-2-3(5)4(6)7;/h2H2,1H3,(H,6,7);

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Names and synonyms

5 names
  • Butanoic acid, 2-oxo-, sodium salt (1:1)
  • Butyric acid, 2-oxo-, sodium salt
  • Butanoic acid, 2-oxo-, sodium salt
  • Sodium α-ketobutyrate
  • 2-Oxobutyric acid sodium salt

Work with Sodium 2-oxobutyrate

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

Sodium α-ketoisocaproate4502-00-555 % similar Disodium α-ketoglutarate305-72-652 % similar Sodium propionate137-40-650 % similar 3,4-Hexanedione4437-51-850 % similar Sodium oxalate62-76-050 % similar Sodium phenylpyruvate114-76-145 % similar Sodium pyruvate113-24-644 % similar Sodium phenylpyruvate monohydrate122049-54-142 % similar

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

Elsewhere

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