Structure database (LMSD)

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LM IDLMFA12000040
Common Name6-Methylheptan-2,4-dione
Systematic Name6-Methylheptan-2,4-dione
Synonyms-
Exact Mass
142.0994 (neutral)    Calculate m/z:
FormulaC8H14O2
CategoryFatty Acyls [FA]
Main ClassOxygenated hydrocarbons [FA12]
Sub Class-
PubChem CID76354
InChIKeyIGMOYJSFRIASIE-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C8H14O2/c1-6(2)4-8(10)5-7(3)9/h6H,4-5H2,1-3H3
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SMILES
CC(=O)CC(=O)CC(C)C
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MS SpectraView MoNA MS spectra     
StatusActive
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds4
 van der Waals
Molecular Volume
159.26Topological Polar
Surface Area
34.14Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP1.58Molar
Refractivity
39.76