1.0 2010-04-08 22:04:41 UTC 2020-02-24 19:10:13 UTC FDB000728 Diethyl malonate Diethyl 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 ester Dicarbethoxymethane Diethyl propanedioate Diethyl propanedioate, 9CI Ethyl malonate Ethyl malonate (van) Ethyl methanedicarboxylate Ethyl propanedioate FEMA 2375 Malonate diethyl ester Malonic acid diethyl ester Malonic acid, diethyl ester Malonic ester Methanedicarboxylic acid, diethyl ester Propanedioic acid, 1,3-diethyl ester Propanedioic acid, diethyl ester C7H12O4 160.1678 160.073558872 1,3-diethyl propanedioate diethyl malonate 105-53-3 CCOC(=O)CC(=O)OCC InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3 IYXGSMUGOJNHAZ-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 derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Aliphatic acyclic compounds 1,3-dicarbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Organic oxides 1,3-dicarbonyl compound Aliphatic acyclic compound Carbonyl group Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Liquid logp 0.93 ALOGPS logs -0.82 ALOGPS solubility 2.44e+01 g/l ALOGPS melting_point Mp -50° logp 0.67 ChemAxon pka_strongest_acidic 12.36 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac 1,3-diethyl propanedioate ChemAxon average_mass 160.1678 ChemAxon mono_mass 160.073558872 ChemAxon smiles CCOC(=O)CC(=O)OCC ChemAxon formula C7H12O4 ChemAxon inchi InChI=1S/C7H12O4/c1-3-10-6(8)5-7(9)11-4-2/h3-5H2,1-2H3 ChemAxon inchikey IYXGSMUGOJNHAZ-UHFFFAOYSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 38.02 ChemAxon polarizability 15.95 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 3471 Specdb::MsIr 3472 Specdb::CMs 2587 Specdb::CMs 27672 Specdb::CMs 28842 Specdb::CMs 29373 Specdb::CMs 29732 Specdb::CMs 29740 Specdb::CMs 100317 Specdb::CMs 100318 Specdb::CMs 100319 Specdb::CMs 100320 Specdb::CMs 100321 Specdb::CMs 133644 Specdb::CMs 141378 Specdb::NmrOneD 4424 Specdb::NmrOneD 4542 Specdb::NmrOneD 15702 Specdb::NmrOneD 15703 Specdb::NmrOneD 15704 Specdb::NmrOneD 15705 Specdb::NmrOneD 15706 Specdb::NmrOneD 15707 Specdb::NmrOneD 15708 Specdb::NmrOneD 15709 Specdb::NmrOneD 15710 Specdb::NmrOneD 15711 Specdb::NmrOneD 15712 Specdb::NmrOneD 15713 Specdb::NmrOneD 15714 Specdb::NmrOneD 15715 Specdb::NmrOneD 15716 Specdb::NmrOneD 15717 Specdb::NmrOneD 15718 Specdb::NmrOneD 15719 Specdb::NmrOneD 15720 Specdb::NmrOneD 15721 Specdb::MsMs 81468 Specdb::MsMs 81469 Specdb::MsMs 81470 Specdb::MsMs 142584 Specdb::MsMs 142585 Specdb::MsMs 142586 Specdb::MsMs 2240206 Specdb::MsMs 2241515 Specdb::MsMs 2242235 Specdb::MsMs 2264679 Specdb::MsMs 2264680 Specdb::MsMs 2264681 Specdb::MsMs 3073962 Specdb::MsMs 3073963 Specdb::MsMs 3073964 HMDB29573 #<Reference:0x000055ce330cc108> #<Reference:0x000055ce330cbeb0> Alcoholic beverages Unknown generic Blackberry Type 1 specific Rubus Evergreen blackberry Type 1 specific Rubus laciniatus Fruits Unknown generic apple fruity green sweet