Met004539: 1,4-Cyclohexanedione
Metabolite Information
Name
1,4-Cyclohexanedione
IUPAC Name
cyclohexane-1,4-dione
Molecular Formula
C6H8O2
Molecular Weight
112.13
Exact Mass
112.0524295
SMILES
C1CC(=O)CCC1=O
InChIKey
DCZFGQYXRKMVFG-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c7-5-1-2-6(8)4-3-5/h1-4H2
Other Databases Link
Structure
2D Structure
3D Structure
Classification
(data sourced from ClassyFire)
Kingdom:
Organic compounds
Superclass:
Organic oxygen compounds
Class:
Organooxygen compounds
Subclass:
Carbonyl compounds
Crops containing this metabolite
morus
Metabolite Spectrum Accession Label