Structure Database (LMSD)

Common Name
gamma-octanolide
Systematic Name
5-Butyl-dihydrofuran-2(3H)-one
Synonyms
LM ID
LMFA07040016
Formula
C8H14O2
Exact Mass
Calculate m/z
142.09938
Sum Composition
FA 8:1
Status
Curated
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra
View NP-MRD ID(NMR) spectrum

Classification

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

References

Comments
Pherobase Semiochemicals

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Acromyrmex octospinosus (#64783)
Insecta (#50557)
Metapleural Gland Secretion of the Leaf-cutter Ant Acromyrmex octospinosus: New Compounds and Their Functional Significance,
J Chem Ecol, 2000

String Representations

InChiKey (Click to copy)
IPBFYZQJXZJBFQ-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-2-3-4-7-5-6-8(9)10-7/h7H,2-6H2,1H3
SMILES (Click to copy)
C1(OC(CCCC)CC1)=O

Other Databases

HMDB ID
HMDB0035422
CHEBI ID
145738
PubChem CID
7704

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 1
Aromatic Rings 0
Rotatable Bonds 3
Van der Waals Molecular Volume 149.54
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.17
Molar Refractivity 39.15

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Created at
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Updated at
31st Jan 2025