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: C5H8O

Natural Isotopic Abundance Mass: 84.11642

Mono-Isotopic Molecular Masses:

  • C12N14: 84.0575148789
  • C13N14: 89.0742890679
  • C12N15: 84.0575148789
  • C13N15: 89.0742890679

InChI string: InChI=1S/C5H8O/c1-5(2)3-4-6/h3-4H,1-2H3

PubChem Compound (CID): 61020
CAS Registry number: 107-86-8
Sigma-Aldrich: 304077_ALDRICH
ChEBI: CHEBI:15825
EPA DSSTox: 29607
ZINC: ZINC00896834
ChemIDplus: 000107868
ChemSpider: 54980
EINECS: 203-527-6
NMRShiftDB: 20030925
KEGG Compound ID: C07330
NIST Chemistry WebBook: 618598574
NIST: 618598574
MMCD: cq_04333
MDL: MFCD00010291

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,