Structure database (LMSD)

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LM IDLMFA07040042
Common Nameγ-dodecalactone
Systematic NameDodecan-4-olide
Synonyms5-Octyl-dihydrofuran-2(3H)-one
Exact Mass
198.1620 (neutral)    Calculate m/z:
FormulaC12H22O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassLactones [FA0704]
Alternative ClassesCarbocyclic fatty acids[FA0114]
AbbrevFA 12:1
PubChem CID16821
HMDB IDHMDB0031683
InChIKeyWGPCZPLRVAWXPW-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI
InChI=1S/C12H22O2/c1-2-3-4-5-6-7-8-11-9-10-12(13)14-11/h11H,2-10H2,1H3
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SMILES
C1(OC(CCCCCCCC)CC1)=O
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MS SpectraView MoNA MS spectra     
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms14Rings1Aromatic Rings0Rotatable Bonds7
 van der Waals
Molecular Volume
218.74Topological Polar
Surface Area
28.37Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP3.73Molar
Refractivity
57.62