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	LMFA12000055
Common Name	Octan-3-one
Systematic Name	Octan-3-one
Synonyms	-
Exact Mass	128.1201 (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	C8H16O
Category	Fatty Acyls [FA]
Main Class	Oxygenated hydrocarbons [FA12]
Sub Class	-
PubChem CID	246728
HMDB ID	HMDB0031295
InChIKey	RHLVCLIPMVJYKS-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C8H16O/c1-3-5-6-7-8(9)4-2/h3-7H2,1-2H3
SMILES	C(=O)(CCCCC)CC
MS Spectra	View MoNA MS spectra
Status	Active
Calculated physicochemical properties (?):
Heavy Atoms 9 Rings 0 Aromatic Rings 0 Rotatable Bonds 5   van der Waals Molecular Volume 153.11 Topological Polar Surface Area 17.07 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 1   logP 2.55 Molar Refractivity 39.44