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	LMFA07010878
Common Name	Ethyl nonanoate
Systematic Name	ethyl nonanoate
Synonyms	-
Exact Mass	186.1620 (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	C11H22O2
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Wax monoesters [FA0701]
Abbrev	WE 11:0
PubChem CID	31251
HMDB ID	HMDB0040193
CHEBI ID	87501
InChIKey	BYEVBITUADOIGY-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C11H22O2/c1-3-5-6-7-8-9-10-11(12)13-4-2/h3-10H2,1-2H3 Click to highlight InChI
SMILES	O(C(=O)CCCCCCCC)CC Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 13 Rings 0 Aromatic Rings 0 Rotatable Bonds 9   van der Waals Molecular Volume 213.80 Topological Polar Surface Area 26.30 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 2   logP 3.58 Molar Refractivity 55.12