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/c1-2-3-4-5-6-7/h3-4,7H,2,5-6H2,1H3/b4-3-

PubChem Compound (CID): 5281167
CAS Registry number: 95123-47-0 928-96-1
Sigma-Aldrich: W256323_ALDRICH
ChEBI: CHEBI:28857
ChemIDplus: 000928961
EINECS: 213-192-8
DTP/NCI: 74451
CambridgeSoft Corporation: 4456
EPA DSSTox: 2137
LipidMAPS: LMFA05000059
ZINC: ZINC04658605
KEGG Compound ID: C08492
Beilstein Handbook Reference: 4-01-00-02141
NIST Chemistry WebBook: 2399087035
MMCD: cq_05178
MDL: MFCD00063217

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,