BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
Member of WWPDB

4-Methyl-2-oxovaleric Acid

Graphical representations:

4-Methyl-2-oxovaleric acid image

Molecular Formula: C6 H10 O3

Natural Isotopic Abundance Mass: 130.1418

Mono-Isotopic Molecular Masses:

  • C12N14: 130.0629941873
  • C13N14: 136.0831232141
  • C12N15: 130.0629941873
  • C13N15: 136.0831232141

InCHi String: InChI=1S/C6H10O3/c1-4(2)3-5(7)6(8)9/h4H,3H2,1-2H3,(H,8,9)

canonical and isomeric SMILES: CC(C)CC(=O)C(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac CAS NAME
4-methyl-2-oxopentanoic acid

PUBCHEM iupac TRADITIONAL NAME
2-keto-4-methyl-valeric acid

PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
4-methyl-2-oxo-pentanoic acid

PubChem Substance (SID):   85165177   10342986   24438451
PubChem Compound (CID):   70
KEGG: Compound ID   C00233
CAS Registry IDs:   4502-00-5   816-66-0   51828-95-6
PDB Chemical Component   COI
Miscellaneous Databases and IDs:   Sigma-Aldrich 68255_FLUKA   ChemIDplus 000816660   DrugBank DB03229   ChemSpider 69   EINECS 212-435-5   ChemDB 6691046   NIST 293888292

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.