Structure Database (LMSD)

F F F F F O O
Common Name
11,11,11,12,12-Pentafluoro-9Z-dodecenyl acetate
Systematic Name
11,11,11,12,12-Pentafluoro-9Z-dodecenyl acetate
Synonyms
LM ID
LMFA07010258
Formula
C14H21O2F5
Exact Mass
Calculate m/z
316.14617
Status
Active
Show lipids differing only in stereochemistry/bond geometry

Main

Classification

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

String Representations

InChiKey (Click to copy)
NGQFYLPHKQIHEH-NTMALXAHSA-N
InChi (Click to copy)
InChI=1S/C14H21F5O2/c1-12(20)21-11-9-7-5-3-2-4-6-8-10-13(15,16)14(17,18)19/h8,10H,2-7,9,11H2,1H3/b10-8-
SMILES (Click to copy)
O(C(=O)C)CCCCCCCC/C=C\C(F)(F)C(F)(F)F

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

Other Databases

CHEBI ID
169673
PubChem CID
14521700

Calculated Physicochemical Properties

Heavy Atoms 21
Rings 0
Aromatic Rings 0
Rotatable Bonds 12
Van der Waals Molecular Volume 293.41
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 5.89
Molar Refractivity 70.61

Admin

Created at
-
Updated at
6th Jun 2022