RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0199849
RefMet name	Diethyl malonate
Systematic name	1,3-diethyl propanedioate
Synonyms	PubChem Synonyms
Exact mass	160.073559 (neutral)	Calculate m/z: (Choose adduct) [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.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C7H12O4	View other entries in RefMet with this formula
Molecular descriptors
Molfile	43914 (Download molfile/View MW Metabolite Database details)
InChI
InChIKey	IYXGSMUGOJNHAZ-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	CCOC(=O)CC(=O)OCC Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Fatty Acyls
Main Class	Fatty acids
Sub Class	Dicarboxylic acids
Distribution of Diethyl malonate in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting Diethyl malonate
External Links
Pubchem CID	7761
ChEBI ID	167785
HMDB ID	HMDB0029573
Chemspider ID	13863636
EPA CompTox	DTXCID701863
Spectral data for Diethyl malonate standards
MassBank(EU)	View MS spectra