BMRB

Biological Magnetic Resonance Data Bank


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

1-Octanol

Graphical representations:

1-Octanol image

Molecular Formula: C8 H18 O

Natural Isotopic Abundance Mass: 130.22792

Mono-Isotopic Molecular Masses:

  • C12N14: 130.1357651999
  • C13N14: 138.1626039023
  • C12N15: 130.1357651999
  • C13N15: 138.1626039023

InCHi String: InChI=1S/C8H18O/c1-2-3-4-5-6-7-8-9/h9H,2-8H2,1H3

canonical and isomeric SMILES: CCCCCCCCO

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
octan-1-ol

PUBCHEM iupac CAS NAME
1-octanol

PubChem Substance (SID):   144080971   10504085   4018
PubChem Compound (CID):   957
KEGG: Compound ID   C00756
CAS Registry IDs:   111-87-5
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 111-87-5   MMCD cq_00509   Sigma-Aldrich 95446_FLUKA   ChEBI CHEBI:16188   EPA DSSTox 26894   BioCyc OCTANOL   UM-BBD c0045   ChemSpider 14505303   NMRShiftDB 10008666   NIST Chemistry WebBook 6055516

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.