1.02010-04-08 22:04:41 UTC2020-02-24 19:10:13 UTCFDB000728Diethyl malonateDiethyl malonate is a flavouring ingredient. It is a rather simple dicarboxylic acid, with two carboxyl groups close together in its molecule. In forming diethyl malonate from malonic acid, the hydroxyl group (-OH) on both of the carboxyl groups is replaced by an ethoxy group (-OEt; -OCH2CH3). The methylene group (-CH2-) in the middle of the malonic part of the diethyl malonate molecule is neighboured by two carbonyl groups (-C(=O)-). Diethyl malonate is found in alcoholic beverages such as wines, and in fruits such as guava, melon, concord grape, pineapple, blackberry.Carbethoxyacetic esterDicarbethoxymethaneDiethyl propanedioateDiethyl propanedioate, 9CIEthyl malonateEthyl malonate (van)Ethyl methanedicarboxylateEthyl propanedioateFEMA 2375Malonate diethyl esterMalonic acid diethyl esterMalonic acid, diethyl esterMalonic esterMethanedicarboxylic acid, diethyl esterPropanedioic acid, 1,3-diethyl esterPropanedioic acid, diethyl esterC7H12O4160.1678160.0735588721,3-diethyl propanedioatediethyl malonate105-53-3CCOC(=O)CC(=O)OCCInChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3IYXGSMUGOJNHAZ-UHFFFAOYSA-N belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.Dicarboxylic acids and derivativesOrganic compoundsOrganic acids and derivativesCarboxylic acids and derivativesDicarboxylic acids and derivativesAliphatic acyclic compounds1,3-dicarbonyl compoundsCarboxylic acid estersHydrocarbon derivativesOrganic oxides1,3-dicarbonyl compoundAliphatic acyclic compoundCarbonyl groupCarboxylic acid esterDicarboxylic acid or derivativesHydrocarbon derivativeOrganic oxideOrganic oxygen compoundOrganooxygen compoundLiquidlogp0.93logs-0.82solubility2.44e+01 g/lmelting_pointMp -50°logp0.67pka_strongest_acidic12.36pka_strongest_basic-6.8iupac1,3-diethyl propanedioateaverage_mass160.1678mono_mass160.073558872smilesCCOC(=O)CC(=O)OCCformulaC7H12O4inchiInChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3inchikeyIYXGSMUGOJNHAZ-UHFFFAOYSA-Npolar_surface_area52.6refractivity38.02polarizability15.95rotatable_bond_count6acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::MsIr3471Specdb::MsIr3472Specdb::CMs2587Specdb::CMs27672Specdb::CMs28842Specdb::CMs29373Specdb::CMs29732Specdb::CMs29740Specdb::CMs100317Specdb::CMs100318Specdb::CMs100319Specdb::CMs100320Specdb::CMs100321Specdb::CMs133644Specdb::CMs141378Specdb::NmrOneD4424Specdb::NmrOneD4542Specdb::NmrOneD15702Specdb::NmrOneD15703Specdb::NmrOneD15704Specdb::NmrOneD15705Specdb::NmrOneD15706Specdb::NmrOneD15707Specdb::NmrOneD15708Specdb::NmrOneD15709Specdb::NmrOneD15710Specdb::NmrOneD15711Specdb::NmrOneD15712Specdb::NmrOneD15713Specdb::NmrOneD15714Specdb::NmrOneD15715Specdb::NmrOneD15716Specdb::NmrOneD15717Specdb::NmrOneD15718Specdb::NmrOneD15719Specdb::NmrOneD15720Specdb::NmrOneD15721Specdb::MsMs81468Specdb::MsMs81469Specdb::MsMs81470Specdb::MsMs142584Specdb::MsMs142585Specdb::MsMs142586Specdb::MsMs2240206Specdb::MsMs2241515Specdb::MsMs2242235Specdb::MsMs2264679Specdb::MsMs2264680Specdb::MsMs2264681Specdb::MsMs3073962Specdb::MsMs3073963Specdb::MsMs3073964HMDB29573#<Reference:0x000055567603c740>#<Reference:0x000055567603c510>Alcoholic beveragesUnknowngenericBlackberryType 1specificRubusEvergreen blackberryType 1specificRubus laciniatusFruitsUnknowngenericapplefruitygreensweet