Structure Database (LMSD)

Common Name
Octan-2-one
Systematic Name
Octan-2-one
Synonyms
LM ID
LMFA12000054
Status
Active
Exact Mass
Calculate m/z
128.120115
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)
ZPVFWPFBNIEHGJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H16O/c1-3-4-5-6-7-8(2)9/h3-7H2,1-2H3
SMILES (Click to copy)
CC(=O)CCCCCC

References

Other Databases

HMDB ID
CHEBI ID
PubChem CID

Calculated Physicochemical Properties

Heavy Atoms 9
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 153.11
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 2.55
Molar Refractivity 39.44

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Created at
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Updated at
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