Structure Database (LMSD)

Common Name
Butan-2-one
Systematic Name
Butan-2-one
Synonyms
LM ID
LMFA12000043
Status
Active
Exact Mass
Calculate m/z
72.057515
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)
ZWEHNKRNPOVVGH-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3
SMILES (Click to copy)
CC(=O)CC

References

Other Databases

KEGG ID
HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 5
Rings 0
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 83.91
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 0.99
Molar Refractivity 20.97

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Created at
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Updated at
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