chempirical

Sodium 3-methyl-2-oxobutanoate

C5H7NaO3CAS 3715-29-5138.10 g/mol

Open in Covalent MOL file
OO−ONa+
Carboxylic acidKetone

Properties

Molecular formula
C5H7NaO3
Molar mass
138.10 g/mol
Exact mass
138.0293 Da
Melting point
223–226 °C
logP
-0.08Crippen estimate
Polar surface area
54.4 Ų
H-bond donors / acceptors
1 / 2
Rotatable bonds
2

Identifiers

CAS number
3715-29-5
SMILES
CC(C)C(=O)C([O-])=O.[Na+]
InChIKey
ZYUOMWUHRSDZMY-UHFFFAOYSA-N
InChI
InChI=1S/C5H8O3.Na/c1-3(2)4(6)5(7)8;/h3H,1-2H3,(H,7,8);

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Names and synonyms

8 names
  • Butanoic acid, 3-methyl-2-oxo-, sodium salt (1:1)
  • Butyric acid, 3-methyl-2-oxo-, sodium salt
  • Butanoic acid, 3-methyl-2-oxo-, sodium salt
  • Sodium α-ketoisovalerate
  • Sodium α-oxoisovalerate
  • Sodium 3-methyl-2-oxobutyrate
  • Sodium dimethylpyruvate
  • 3-Methyl-2-oxobutanoic acid sodium salt

Work with Sodium 3-methyl-2-oxobutanoate

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

α-Ketovaline calcium salt51828-94-575 % similar Sodium oxalate62-76-050 % similar Sodium α-ketoisocaproate4502-00-545 % similar Sodium pyruvate113-24-644 % similar Pentanoic acid, 3-methyl-2-oxo-, calcium salt (2:1), (3S)-51828-96-742 % similar Calcium 3-methyl-2-oxopentanoate66872-75-142 % similar Sodium polymethacrylate54193-36-141 % similar Sodium methacrylate5536-61-841 % similar

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

Same formula

Sodium levulinate19856-23-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook