Structure Database (LMSD)

Common Name
(2-Hydroxymethyl-cyclohexyl)-acetic acid lactone
Systematic Name
Octahydrobenzopyran-3-one
Synonyms
  • CIC-4
LM ID
LMFA07040018
Formula
C9H14O2
Exact Mass
Calculate m/z
154.09938
Sum Composition
FA 9:2
Status
Active
Show lipids differing only in stereochemistry/bond geometry

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)
Laboratory and field trials of four repellents with Culex pipiens (Diptera: Culicidae).,
J Med Entomol, 1994
Pubmed ID: 8158621

String Representations

InChiKey (Click to copy)
AYMWCZFEDLLHMI-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C9H14O2/c10-9-5-7-3-1-2-4-8(7)6-11-9/h7-8H,1-6H2
SMILES (Click to copy)
C1(OCC2CCCCC2C1)=O

Other Databases

CHEBI ID
180441
PubChem CID
98453

Calculated Physicochemical Properties

Heavy Atoms 11
Rings 2
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 154.48
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.02
Molar Refractivity 41.51

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Created at
-
Updated at
28th Jun 2021