BMRB

Biological Magnetic Resonance Data Bank


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

Octane

Graphical representations:

Octane image

Molecular Formula: C8 H18

Natural Isotopic Abundance Mass: 114.22852

Mono-Isotopic Molecular Masses:

  • C12N14: 114.1408505778
  • C13N14: 122.1676892802
  • C12N15: 114.1408505778
  • C13N15: 122.1676892802

InCHi String: InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3

canonical and isomeric SMILES: CCCCCCCC

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
octane

PubChem Substance (SID):   85165265   10504025   589203
PubChem Compound (CID):   356
KEGG: Compound ID   C01387
CAS Registry IDs:   111-65-9   31372-91-5
PDB Chemical Component   OCT
Miscellaneous Databases and IDs:   Sigma-Aldrich 296988_ALDRICH   ChEBI CHEBI:17590   EPA DSSTox 26883   HSDB 108   BioCyc CPD-148   ChemIDplus 000111659   ChemSpider 11636330   MMDB 49922.4   EINECS 203-892-1   NMRShiftDB 10016354   NIST Chemistry WebBook 3265695973   MMCD cq_00922   MDL MFCD00009556

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.