BMRB

Biological Magnetic Resonance Data Bank


A Repository for Data from NMR Spectroscopy on Proteins, Peptides, Nucleic Acids, and other Biomolecules
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1-Octanol

Graphical representations:

1-Octanol image

View large 3D structure

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.

Atom numbering calculated using ALATIS. Citation: Hesam Dashti, William M. Westler, John L. Markley, Hamid R. Eghbalnia, "Unique identifiers for small molecules enable rigorous labeling of their atoms", Scientific Data 4, Article number: 170073 (2017), doi:10.1038/sdata.2017.73, https://www.nature.com/articles/sdata201773