Structure Database (LMSD)

Common Name
Diacetyl
Systematic Name
2,3-Butanedione
Synonyms
LM ID
LMFA12000012
Status
Active
Exact Mass
Calculate m/z
86.03678
Formula



Download as...
MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

String Representations

InChiKey (Click to copy)
QSJXEFYPDANLFS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C4H6O2/c1-3(5)4(2)6/h1-2H3
SMILES (Click to copy)
CC(=O)C(=O)C

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

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

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Created at
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Updated at
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