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	LMFA07010417
Common Name	propionyl butyrate
Systematic Name	propionyl butyrate
Synonyms	WE(3:0/4:0)
Exact Mass	130.0994 (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	C7H14O2
Category	Fatty Acyls [FA]
Main Class	Fatty esters [FA07]
Sub Class	Wax monoesters [FA0701]
PubChem CID	7770
HMDB ID	HMDB0039618
InChIKey	HUAZGNHGCJGYNP-UHFFFAOYSA-N  Show lipids differing only in stereochemistry/bond geometry
InChI	InChI=1S/C7H14O2/c1-3-5-7(8)9-6-4-2/h3-6H2,1-2H3
SMILES	O=C(CCC)OCCC
MS Spectra	View MoNA MS spectra
Status	Active
Comments	Pherobase Semiochemicals
Calculated physicochemical properties (?):
Heavy Atoms 9 Rings 0 Aromatic Rings 0 Rotatable Bonds 5   van der Waals Molecular Volume 144.60 Topological Polar Surface Area 26.30 Hydrogen Bond Donors 0 Hydrogen Bond Acceptors 2   logP 2.02 Molar Refractivity 36.65