BMRB

Biological Magnetic Resonance Data Bank


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

Octanal

Graphical representations:

octanal image

View large 3D structure

Molecular Formula: C8 H16 O

Natural Isotopic Abundance Mass: 128.21204

Mono-Isotopic Molecular Masses:

  • C12N14: 128.1201151357
  • C13N14: 136.1469538381
  • C12N15: 128.1201151357
  • C13N15: 136.1469538381

InChI String: InChI=1S/C8H16O/c1-2-3-4-5-6-7-8-9/h8H,2-7H2,1H3

canonical and isomeric SMILES: CCCCCCCC=O

PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
octanal

PUBCHEM iupac TRADITIONAL NAME
caprylaldehyde

PubChem Substance (SID):   126596891   24898024   4704
PubChem Compound (CID):   454
KEGG: Compound ID   C01545
CAS Registry IDs:   124-13-0
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   CAS 124-13-0   MMCD cq_01006   Beilstein Registry Number 1744086   MDL number MFCD00007029   Sigma-Aldrich O5608_ALDRICH   ChEBI CHEBI:17935   EPA DSSTox 37787   LipidMAPS LMFA06000028   BindingDB 50028817   BioCyc CPD-371   UM-BBD c0046   NMRShiftDB 20031905

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