Biological Magnetic Resonance Data Bank

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


Graphical representations:


View large 3D structure

Molecular Formula: C6H12O

Natural Isotopic Abundance Mass: 100.15888

Mono-Isotopic Molecular Masses:

  • C12N14: 100.0888150073
  • C13N14: 106.1089440341
  • C12N15: 100.0888150073
  • C13N15: 106.1089440341

InChI string: InChI=1S/C6H12O/c7-6-4-2-1-3-5-6/h6-7H,1-5H2

PubChem Compound (CID): 7966
CAS Registry number: 108-93-0
Sigma-Aldrich: 29100_FLUKA
ChEBI: CHEBI:18099
HSDB: 61
ChemIDplus: 000108930
MLSMR: MLS000029443
ChemSpider: 11225575
MMDB: 1142.9
EINECS: 203-630-6
CCRIS: 5896
UM-BBD: c0175
DrugBank: DB03703
KEGG Compound ID: C00854
Beilstein Handbook Reference: 4-06-00-00020
NIST Chemistry WebBook: 1858111510
PDB Compound ID: CXL

Reference data were obtained primarily from the PubChem database.

Three dimensional molecular rendering uses Jmol.

InChI string and atom numbering calculated using ALATIS (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,