Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010594
Common Name(Z)-3-Hexenyl hexanoate
Systematic Name(Z)-3-Hexenyl hexanoate
SynonymsWE(6:1(3Z)/6:0)
Exact Mass
198.1620 (neutral)    Calculate m/z:
FormulaC12H22O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID5352543
HMDB IDHMDB0033378
InChIKeyRGACQXBDYBCJCY-ALCCZGGFSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C12H22O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h5,7H,3-4,6,8-11H2,1-2H3/b7-
5-
SMILESO=C(CCCCC)OCC/C=C\CC
StatusActive
CommentsPherobase Semiochemicals
Calculated physicochemical properties (?):
 Heavy Atoms14Rings0Aromatic Rings0Rotatable Bonds9
 van der Waals
Molecular Volume
228.46Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP3.75Molar
Refractivity
59.64