Structure Database (LMSD)

Common Name
gamma-caprolactone
Systematic Name
5-Ethyldihydro-2(3H)-furanone
Synonyms
LM ID
LMFA07040010
Formula
C6H10O2
Exact Mass
Calculate m/z
114.06808
Sum Composition
FA 6:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
JBFHTYHTHYHCDJ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C6H10O2/c1-2-5-3-4-6(7)8-5/h5H,2-4H2,1H3
SMILES (Click to copy)
C1CC(CC)OC1=O

Other Databases

HMDB ID
HMDB0003843
CHEBI ID
85235
PubChem CID
12756

Calculated Physicochemical Properties

Heavy Atoms 8
Rings 1
Aromatic Rings 0
Rotatable Bonds 1
Van der Waals Molecular Volume 114.94
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.39
Molar Refractivity 29.92

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Created at
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Updated at
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