Biological Magnetic Resonance Data Bank

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


Isophorone synonyms


Graphical representations:


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Molecular Formula: C9H14O

Natural Isotopic Abundance Mass: 138.20686

Mono-Isotopic Molecular Masses:

  • C12N14: 138.104465068
  • C13N14: 147.13465861
  • C12N15: 138.104465068
  • C13N15: 147.13465861

InChI string: InChI=1S/C9H14O/c1-7-4-8(10)6-9(2,3)5-7/h4H,5-6H2,1-3H3

IUPAC: 3,5,5-trimethylcyclohex-2-en-1-one

PubChem Compound (CID): 6544

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,