Structure database (LMSD)

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MDLMOL SDF CSV TSV MDLMOL files can be opened in various drawing programs. In ChemDraw, open as filetype "MDL Molfile".
LM ID	LMFA07010181
Common Name	3Z-Hexenyl acetate
Systematic Name	3Z-Hexenyl acetate
Synonyms	-
Exact Mass	142.0994 (neutral)    Calculate m/z: (Select m/z)[M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M-H]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- M(neutral)
Formula	C8H14O2
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Wax monoesters [FA0701]
Alternative Classes	Unsaturated fatty acids[FA0103]
Abbrev	WE 8:1
PubChem CID	5363388
HMDB ID	HMDB0040215
CHEBI ID	61316
InChIKey	NPFVOOAXDOBMCE-PLNGDYQASA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C8H14O2/c1-3-4-5-6-7-10-8(2)9/h4-5H,3,6-7H2,1-2H3/b5-4- Click to highlight InChI
SMILES	O(C(=O)C)CC/C=C\CC Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Comments	Pherobase
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