Metabolomics Structure Database

MDLMOL SDF CSV TSV

MW REGNO:	5418
Common Name:	Diacetyl
Systematic Name:	2,3-Butanedione
RefMet Name:	Diacetyl
Synonyms:	[PubChem Synonyms]
Exact Mass:	86.0368 (neutral)    Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M-H+2K]+ [M+Na]+ [M+2Na]2+ [M-H+2Na]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+HCOO]- M(neutral)
Formula:	C4H6O2
InChIKey:	QSJXEFYPDANLFS-UHFFFAOYSA-N
LIPID MAPS Category:	Fatty Acyls [FA]
LIPID MAPS mainclass:	Oxygenated hydrocarbons [FA12]
MoNA MS spectra:	View MS spectra
SMILES:	CC(=O)C(=O)C
Studies:	Available studies (via RefMet name)

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All Database Links Calculated Properties Human Pathways

External database links:

PubChem CID:	650
LIPID MAPS ID:	LMFA12000012
CHEBI ID:	16583
HMDB ID:	HMDB0003407
KEGG ID:	C00741
Chemspider ID:	630
METLIN ID:	6921
MetaCyc ID:	DIACETYL
Plant Metabolite Hub(Pmhub):	MS000006704

References

LIPID MAPS classification: "Update of the LIPID MAPS comprehensive classification system for lipids", Fahy E, Subramaniam S, Murphy RC, Nishijima M, Raetz CR, Shimizu T, Spener F, van Meer G, Wakelam MJ, and Dennis EA, J. Lipid Res. (2009) 50: S9-S14. DOI: 10.1194/jlr.R800095-JLR200
ClassyFire classification: "ClassyFire: automated chemical classification with a comprehensive, computable taxonomy", Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS, J. Cheminformatics (2016) 8:61. DOI: 10.1186/s13321-016-0174-y