Structure Database (LMSD)

Common Name
gamma-valerolactone
Systematic Name
Dihydro-5-methylfuran-2(3H)-one
Synonyms
LM ID
LMFA07040008
Formula
C5H8O2
Exact Mass
Calculate m/z
100.05243
Sum Composition
FA 5:1
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

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Uptake of gamma-valerolactone--detection of gamma-hydroxyvaleric acid in human urine samples.,
J Anal Toxicol, 2013
Pubmed ID: 23486087

String Representations

InChiKey (Click to copy)
GAEKPEKOJKCEMS-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C5H8O2/c1-4-2-3-5(6)7-4/h4H,2-3H2,1H3
SMILES (Click to copy)
C1(OC(C)CC1)=O

Other Databases

HMDB ID
HMDB0033840
CHEBI ID
48569
PubChem CID
7921
Cayman ID
28240

Calculated Physicochemical Properties

Heavy Atoms 7
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 97.64
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 1.00
Molar Refractivity 25.30

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Created at
-
Updated at
29th Nov 2024