Structure Database (LMSD)

Common Name
11,11-Difluoro-9Z-dodecenyl acetate
Systematic Name
11,11-Difluoro-9Z-dodecenyl acetate
Synonyms
LM ID
LMFA07010259
Formula
C14H24O2F2
Exact Mass
Calculate m/z
262.174436
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Classification

Category
Main Class
Sub Class
Fatty Acyls [FA]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Halogenated fatty acids [FA0109]
Fatty esters [FA07]
Short fatty esters [FA0710]

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Fluorine-substituted pheromone components affect the behavior of the grape berry moth,
Experientia, 1990

String Representations

InChiKey (Click to copy)
XRYUEUXQCVPHNH-LUAWRHEFSA-N
InChi (Click to copy)
InChI=1S/C14H24F2O2/c1-13(17)18-12-10-8-6-4-3-5-7-9-11-14(2,15)16/h9,11H,3-8,10,12H2,1-2H3/b11-9-
SMILES (Click to copy)
O(C(=O)C)CCCCCCCC/C=C\C(F)(F)C

Other Databases

CHEBI ID
168672
PubChem CID
14521711

Calculated Physicochemical Properties

Heavy Atoms 18
Rings 0
Aromatic Rings 0
Rotatable Bonds 11
Van der Waals Molecular Volume 275.20
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.06
Molar Refractivity 69.72

Admin

Created at
-
Updated at
6th Jun 2022