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: C4H6O

Natural Isotopic Abundance Mass: 70.08984

Mono-Isotopic Molecular Masses:

  • C12N14: 70.0418648147
  • C13N14: 74.0552841659
  • C12N15: 70.0418648147
  • C13N15: 74.0552841659

InChI string: InChI=1S/C4H6O/c1-2-3-4-5/h1,5H,3-4H2

PubChem Compound (CID): 13566
CAS Registry number: 927-74-2
Sigma-Aldrich: 19195_FLUKA
EPA DSSTox: 2136
ZINC: ZINC01700120
ChemIDplus: 000927742
ChemSpider: 13673314
EINECS: 213-161-9
KEGG Compound ID: C06146
NMRShiftDB: 10016652
Beilstein Handbook Reference: 4-01-00-02219
DTP/NCI: 9708
NIST Chemistry WebBook: 388336946
MMCD: cq_03454
MDL: MFCD00002955

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,