BMRB

Biological Magnetic Resonance Data Bank


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

2-hexenal

Graphical representations:

2-hexenal image

Molecular Formula: C6 H10 O

Natural Isotopic Abundance Mass: 98.143

Mono-Isotopic Molecular Masses:

  • C12N14: 98.0731649431
  • C13N14: 104.0932939699
  • C12N15: 98.0731649431
  • C13N15: 104.0932939699

InCHi String:

canonical SMILES: CCCC=CC=O

isomeric SMILES: CCC\C=C\C=O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(E)-hex-2-enal

PubChem Substance (SID):   85165317   10690   39290071
PubChem Compound (CID):   5281168
KEGG: Compound ID   C08497
CAS Registry IDs:   505-57-7   6728-26-3
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 132659_ALDRICH   EPA DSSTox 21609   LipidMAPS LMFA06000002   ZINC ZINC01531148   ChemIDplus 006728263   ChemSpider 4444608   EINECS 229-778-1   CCRIS 4565   Beilstein Handbook Reference 4-01-00-03468   Comparative Toxicogenomics Database C051750   NIST Chemistry WebBook 147808639   MMCD cq_05183   MDL MFCD00007008

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.