BMRB

Biological Magnetic Resonance Data Bank


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

Hexanoic acid

Graphical representations:

Hexanoic acid image

Molecular Formula: C6 H12 O2

Natural Isotopic Abundance Mass: 116.15828

Mono-Isotopic Molecular Masses:

  • C12N14: 116.0837296294
  • C13N14: 122.1038586562
  • C12N15: 116.0837296294
  • C13N15: 122.1038586562

InCHi String: InChI=1S/C6H12O2/c1-2-3-4-5-6(7)8/h2-5H2,1H3,(H,7,8)

canonical and isomeric SMILES: CCCCCC(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
hexanoic acid

PubChem Substance (SID):   85165149   10507927   4740
PubChem Compound (CID):   8892
KEGG: Compound ID   C01585
CAS Registry IDs:   70248-25-8   142-62-1
PDB Chemical Component   6NA
Miscellaneous Databases and IDs:   Sigma-Aldrich 153745_ALDRICH   ChEBI CHEBI:30776   ChemBank NCIOpen2_005355   ChemIDplus 070248258   ChemSpider 11212699   MMDB 42999.3   EINECS 274-509-3   NMRShiftDB 10008717   EPA DSSTox 1607   NIST Chemistry WebBook 1331893900

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.