Structure Database (LMSD)

Common Name
2,5-Hexanedione
Systematic Name
2,5-Hexanedione
Synonyms
LM ID
LMFA12000081
Formula
C6H10O2
Exact Mass
Calculate m/z
114.06808
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

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

String Representations

InChiKey (Click to copy)
OJVAMHKKJGICOG-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H10O2/c1-5(7)3-4-6(2)8/h3-4H2,1-2H3
SMILES (Click to copy)
CC(=O)CCC(=O)C

Other Databases

CHEBI ID
85014
PubChem CID
8035

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 0
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 124.66
Topological Polar Surface Area 34.14
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 0.94
Molar Refractivity 30.60

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Created at
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Updated at
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