Structure database (LMSD)

  MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM IDLMFA07010179
Common Name3E-Hexenyl acetate
Systematic Name3E-Hexenyl acetate
Synonyms-
Exact Mass
142.0994 (neutral)    Calculate m/z:
FormulaC8H14O2
CategoryFatty Acyls [FA]
Main ClassFatty esters [FA07]
Sub ClassWax monoesters [FA0701]
Alternative ClassesUnsaturated fatty acids[FA0103]
PubChem CID5352557
HMDB IDHMDB0032533
InChIKeyNPFVOOAXDOBMCE-SNAWJCMRSA-N  Show lipids differing only in stereochemistry/bond geometry
InChIInChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4+
SMILESO(C(=O)C)CC/C=C/CC
StatusActive
CommentsPherobase
Calculated physicochemical properties (?):
 Heavy Atoms10Rings0Aromatic Rings0Rotatable Bonds5
 van der Waals
Molecular Volume
159.26Topological Polar
Surface Area
26.30Hydrogen
Bond Donors
0Hydrogen
Bond Acceptors
2
 logP2.19Molar
Refractivity
41.17