Structure Database (LMSD)

Common Name
7,7-Difluoro-8Z-dodecenyl acetate
Systematic Name
7,7-Difluoro-8Z-dodecenyl acetate
Synonyms
LM ID
LMFA07010261
Formula
C14H24F2O2
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 esters [FA07]
Short fatty esters [FA0710]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Halogenated fatty acids [FA0109]

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
synthetic construct (#32630)
Synthesis and pheromonal properties of (Z)-7,7-difluoro-8-dodecenyl acetate, a difluoro derivative of the sex pheromone of the oriental fruit moth,
Tetrahedron Letts, 1989

String Representations

InChiKey (Click to copy)
QXRHOBWXLBAWOX-YFHOEESVSA-N
InChi (Click to copy)
InChI=1S/C14H24F2O2/c1-3-4-7-10-14(15,16)11-8-5-6-9-12-18-13(2)17/h7,10H,3-6,8-9,11-12H2,1-2H3/b10-7-
SMILES (Click to copy)
O(C(=O)C)CCCCCCC(F)(F)/C=C\CCC

Other Databases

CHEBI ID
169163
PubChem CID
14354629

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