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	LMFA07010446
Common Name	Methyl octanoate
Systematic Name	Methyl octanoate
Synonyms	WE(1:0/8:0)
Exact Mass	158.1307 (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	C9H18O2
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Short fatty esters [FA0710]
Abbrev	SFE 9:0
PubChem CID	8091
HMDB ID	HMDB0031291
CHEBI ID	87432
CAYMAN ID	26717
InChIKey	JGHZJRVDZXSNKQ-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C9H18O2/c1-3-4-5-6-7-8-9(10)11-2/h3-8H2,1-2H3 Click to highlight InChI
SMILES	O=C(CCCCCCC)OC Click to highlight SMILES
MS Spectra	View MoNA MS spectra
Status	Active
Comments	Pherobase Semiochemicals
Calculated physicochemical properties (?):
Heavy Atoms 11 Rings 0 Aromatic Rings 0 Rotatable Bonds 7   van der Waals Molecular Volume 179.20 Topological Polar Surface Area 26.30 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 2   logP 2.52 Molar Refractivity 45.39