Structure Database (LMSD)

Common Name
3Z-Hexenyl isobutyrate
Systematic Name
3Z-Hexenyl isobutyrate
Synonyms
  • WE(6:1(3Z)/3:0(2Me))
LM ID
LMFA07010643
Formula
C10H18O2
Exact Mass
Calculate m/z
170.13068
Sum Composition
WE 10:1
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]
Wax monoesters [FA0701]
Fatty Acids and Conjugates [FA01]
Unsaturated fatty acids [FA0103]
Branched fatty acids [FA0102]

References

Comments
Pherobase Semiochemicals

String Representations

InChiKey (Click to copy)
OSMAJVWUIUORGC-WAYWQWQTSA-N
InChi (Click to copy)
InChI=1S/C10H18O2/c1-4-5-6-7-8-12-10(11)9(2)3/h5-6,9H,4,7-8H2,1-3H3/b6-5-
SMILES (Click to copy)
O=C(C(C)C)OCC/C=C\CC

Other Databases

HMDB ID
HMDB0040213
CHEBI ID
180215
PubChem CID
5352539

Calculated Physicochemical Properties

Heavy Atoms 12
Rings 0
Aromatic Rings 0
Rotatable Bonds 6
Van der Waals Molecular Volume 193.86
Topological Polar Surface Area 26.30
Hydrogen Bond Donors 0
Hydrogen Bond Acceptors 2
logP 2.83
Molar Refractivity 50.34

Admin

Created at
-
Updated at
-