BMRB

Biological Magnetic Resonance Data Bank


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

Isovaleric-acid

Graphical representations:

isovaleric-acid image

Molecular Formula: C5 H10 O2

Natural Isotopic Abundance Mass: 102.1317

Mono-Isotopic Molecular Masses:

  • C12N14: 102.0680795652
  • C13N14: 107.0848537542
  • C12N15: 102.0680795652
  • C13N15: 107.0848537542

InCHi String:

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
3-methylbutanoic acid

PUBCHEM iupac TRADITIONAL NAME
3-methylbutyric acid

PubChem Substance (SID):   85165168   10524371   26713228
PubChem Compound (CID):   10430
KEGG: Compound ID   n/a
CAS Registry IDs:   503-74-2   92634-50-9
PDB Chemical Component   IVA
Miscellaneous Databases and IDs:   Sigma-Aldrich 129542_ALDRICH   ChEBI CHEBI:28484   ChemIDplus 092634509   ChemSpider 11670395   MMDB 57741.3   NMRShiftDB 10018374   CambridgeSoft Corporation 5305   LipidMAPS LMFA01020181   NIST Chemistry WebBook 1848049450   MMCD cq_04956   MDL MFCD00002726

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.