Structure Database (LMSD)

Common Name
Hexan-2-one
Systematic Name
Hexan-2-one
Synonyms
LM ID
LMFA12000048
Status
Active
Exact Mass
Calculate m/z
100.088815
Formula
C6H12O
Show lipids differing only in stereochemistry/bond geometry
View MoNA MS spectra
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MDLMOL SDF CSV TSV
MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Oxygenated hydrocarbons [FA12]

String Representations

InChiKey (Click to copy)
QQZOPKMRPOGIEB-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O/c1-3-4-5-6(2)7/h3-5H2,1-2H3
SMILES (Click to copy)
CC(=O)CCCC

References

Other Databases

HMDB ID
HMDB0005842
CHEBI ID
89206
PubChem CID
11583

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 118.51
Topological Polar Surface Area 17.07
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 1
logP 1.77
Molar Refractivity 30.21

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Updated at
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