Structure Database (LMSD)

Common Name
SFE 6:1(3Z)/2:0
Systematic Name
3Z-Hexenyl acetate
Synonyms
LM ID
LMFA07010181
Formula
C8H14O2
Exact Mass
Calculate m/z
142.09938
Sum Composition
SFE 8:1
Status
Active
Show lipids differing only in stereochemistry/bond geometry
View MassBank spectra

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]

References

Comments
Pherobase

Taxonomy Information

Curated from
NCBI taxonomy class
Reference
Phaseolus lunatus (#3884)
Magnoliopsida (#3398)
Plant strategies of manipulating predatorprey interactions through allelochemicals: Prospects for application in pest control,
J Chem Ecol, 1990

String Representations

InChiKey (Click to copy)
NPFVOOAXDOBMCE-PLNGDYQASA-N
InChi (Click to copy)
InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4-
SMILES (Click to copy)
O(C(=O)C)CC/C=C\CC

Other Databases

HMDB ID
HMDB0040215
CHEBI ID
61316
PubChem CID
5363388

Calculated Physicochemical Properties

Heavy Atoms 10
Rings 0
Aromatic Rings 0
Rotatable Bonds 5
Van der Waals Molecular Volume 159.26
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.19
Molar Refractivity 41.17

Admin

Created at
-
Updated at
2nd Sep 2024