BMRB

Biological Magnetic Resonance Data Bank


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

Octanoic Acid

Graphical representations:

Octanoic Acid image

Molecular Formula: C8 H16 O2

Natural Isotopic Abundance Mass: 144.21144

Mono-Isotopic Molecular Masses:

  • C12N14: 144.1150297578
  • C13N14: 152.1418684602
  • C12N15: 144.1150297578
  • C13N15: 152.1418684602

InCHi String: InChI=1S/C8H16O2/c1-2-3-4-5-6-7-8(9)10/h2-7H2,1H3,(H,9,10)

canonical and isomeric SMILES: CCCCCCCC(=O)O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
octanoic acid

PUBCHEM iupac TRADITIONAL NAME
caprylic acid

PubChem Substance (SID):   85165284   8144270   2331
PubChem Compound (CID):   379
KEGG: Compound ID   D05220
CAS Registry IDs:   68937-74-6   124-07-2
PDB Chemical Component   OCA
Miscellaneous Databases and IDs:   Sigma-Aldrich C2875_SIGMA   ChEBI CHEBI:28837   EPA DSSTox 33803   ChemBank NCIOpen2_009358   LipidMAPS LMFA01010008   BioCyc CPD-195   ChemIDplus 068937746   SMID OCA   ChemSpider 11212653   MMDB 62679.2   EINECS 273-085-7   NCGC NCGC00090957-01   NIST Chemistry WebBook 1696520005   MMCD cq_03621   MDL MFCD00004429

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.