Structure Database (LMSD)

O OH
Common Name
4-Hydroxyhexan-3-one
Systematic Name
4-Hydroxyhexan-3-one
Synonyms
  • 3-Hydroxyhexan-4-one
LM ID
LMFA12000029
Formula
C6H12O2
Exact Mass
Calculate m/z
116.08373
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
SKCYVGUCBRYGTE-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H12O2/c1-3-5(7)6(8)4-2/h5,7H,3-4H2,1-2H3
SMILES (Click to copy)
CCC(=O)C(O)CC

References

Other Databases

KEGG ID
C02948
CHEBI ID
18351
PubChem CID
95609

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 127.30
Topological Polar Surface Area 37.30
Hydrogen Bond Donors 1
Hydrogen Bond Acceptors 2
logP 1.02
Molar Refractivity 32.11

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Updated at
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