BMRB

Biological Magnetic Resonance Data Bank


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

Isobutyric Acid

Graphical representations:

Isobutyric acid image

Molecular Formula: C4 H8 O2

Natural Isotopic Abundance Mass: 88.10512

Mono-Isotopic Molecular Masses:

  • C12N14: 88.052429501
  • C13N14: 92.0658488522
  • C12N15: 88.052429501
  • C13N15: 92.0658488522

InCHi String: InChI=1S/C4H8O2/c1-3(2)4(5)6/h3H,1-2H3,(H,5,6)

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

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
2-methylpropanoic acid

PUBCHEM iupac TRADITIONAL NAME
isobutyric acid

PubChem Substance (SID):   85165228   8144996   7990344
PubChem Compound (CID):   6590
KEGG: Compound ID   C02632
CAS Registry IDs:   19455-20-0   533-90-4   79-31-2   996-30-5   22228-82-6
PDB Chemical Component   ALQ   ISB
Miscellaneous Databases and IDs:   Sigma-Aldrich I1754_SIGMA   ChEBI CHEBI:16135   HSDB 5228   ChemIDplus 000079312   Caswell No. 503AA   ChemSpider 13886746   MMDB 26517.4   EINECS 201-195-7   NMRShiftDB 10016777   EPA Pesticide Chemical Code 101502   CambridgeSoft Corporation 5081   EPA DSSTox 1636   DrugBank DB04305   Beilstein Handbook Reference 4-02-00-00843   NIST Chemistry WebBook 1130356798

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.