Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA12000012
Common Name	Diacetyl
Systematic Name	2,3-Butanedione
Synonyms	-
Exact Mass	86.0368 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C4H6O2
Category	Fatty Acyls [FA]
Main Class	Oxygenated hydrocarbons [FA12]
Sub Class	-
PubChem CID	650
KEGG ID	C00741
HMDB ID	HMDB0003407
CHEBI ID	16583
InChIKey	QSJXEFYPDANLFS-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3 Click to highlight InChI
SMILES	CC(=O)C(=O)C Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 6 Rings 0 Aromatic Rings 0 Rotatable Bonds 1   van der Waals Molecular Volume 90.06 Topological Polar Surface Area 34.14 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 2   logP 0.16 Molar Refractivity 21.36