Structure Database (LMSD)

O O
Common Name
10-Methyloxecan-2-one
Systematic Name
9-decanolide
Synonyms
LM ID
LMFA07040026
Formula
C10H18O2
Exact Mass
Calculate m/z
170.13068
Sum Composition
FA 10:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty esters [FA07]
Lactones [FA0704]
Fatty Acids and Conjugates [FA01]
Carbocyclic fatty acids [FA0114]

String Representations

InChiKey (Click to copy)
SAMJSVOFANTIOD-UHFFFAOYSA-N
InChi (Click to copy)
InChI=1S/C10H18O2/c1-9-7-5-3-2-4-6-8-10(11)12-9/h9H,2-8H2,1H3
SMILES (Click to copy)
O1C(C)CCCCCCCC1=O

References

Comments
Pherobase Semiochemicals

Other Databases

CHEBI ID
180243
PubChem CID
566646

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 1
Aromatic Rings 0
Rotatable Bonds 0
Van der Waals Molecular Volume 184.14
Topological Polar Surface Area 28.37
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.95
Molar Refractivity 48.39

Admin

Created at
-
Updated at
30th Apr 2020