BMRB

Biological Magnetic Resonance Data Bank


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

cis-1,2-cyclohexanediol

Graphical representations:

cis-1,2-cyclohexanediol image

Molecular Formula: C6 H12 O2

Natural Isotopic Abundance Mass: 116.15828

Mono-Isotopic Molecular Masses:

  • C12N14: 116.0837296294
  • C13N14: 122.1038586562
  • C12N15: 116.0837296294
  • C13N15: 122.1038586562

InCHi String: InChI=1S/C6H12O2/c7-5-3-1-2-4-6(5)8/h5-8H,1-4H2/t5-,6+

canonical SMILES: C1CCC(C(C1)O)O

isomeric SMILES: C1CC[C@@H]([C@@H](C1)O)O

PUBCHEM iupac NAME: PUBCHEM iupac TRADITIONAL NAME: PUBCHEM iupac OPENEYE NAME: PUBCHEM iupac CAS NAME: PUBCHEM iupac SYSTEMATIC NAME
(1R,2S)-cyclohexane-1,2-diol

PubChem Substance (SID):   85165256   582704   44423687
PubChem Compound (CID):   92903
KEGG: Compound ID   C12313
CAS Registry IDs:   1792-81-0   931-17-9
PDB Chemical Component   n/a
Miscellaneous Databases and IDs:   Sigma-Aldrich 361267_ALDRICH   ChEBI CHEBI:32329   ChemIDplus 001792810   ChemSpider 83866   ZINC ZINC00388257   NIST Chemistry WebBook 1464607936

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.