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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1,4-cyclohexanedione

Graphical representations:

1,4-cyclohexanedione image

View large 3D structure

Molecular Formula: C6 H8 O2

Natural Isotopic Abundance Mass: 112.12652

Mono-Isotopic Molecular Masses:

  • C12N14: 112.052429501
  • C13N14: 118.0725585278
  • C12N15: 112.052429501
  • C13N15: 118.0725585278

InChI String: InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2

canonical and isomeric SMILES: C1CC(=O)CCC1=O

PUBCHEM iupac CAS NAME: PUBCHEM iupac NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac SYSTEMATIC NAME
cyclohexane-1,4-dione

PUBCHEM iupac TRADITIONAL NAME
cyclohexane-1,4-quinone

PubChem Substance (SID):   10263   10531366   12157273
PubChem Compound (CID):   12511
KEGG: Compound ID   C08063
CAS Registry IDs:   637-88-7
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   ChEBI CHEBI:28286   ChemDB 6680650   ChemIDplus 000637887   ChemSpider 13281172   DTP/NCI 7192   EINECS 211-306-0   MDL MFCD00001606   MMCD cq_04831   NIST Chemistry WebBook 1117226983   NMRShiftDB 20000121   Sigma-Aldrich 125423_ALDRICH   UM-BBD c0554   ZINC ZINC03860985

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