1.0 2010-04-08 22:07:56 UTC 2025-11-18 23:07:01 UTC FDB008118 Dimethyl malonate Dimethyl malonate, also known as dimethyl malonic acid, belongs to dicarboxylic acids and derivatives class of compounds. Those are organic compounds containing exactly two carboxylic acid groups. Dimethyl malonate is soluble (in water) and a very weakly acidic compound (based on its pKa). Dimethyl malonate is a fruity tasting compound found in pineapple, which makes dimethyl malonate a potential biomarker for the consumption of this food product. Dimethyl 1,3-propanedioate Dimethyl ester of malonic acid Dimethyl malonate Dimethyl propanedioate Malonic acid, dimethyl ester Methyl malonate Propanedioic acid, 1,3-dimethyl ester Propanedioic acid, dimethyl ester C5H8O4 132.1146 132.042258744 1,3-dimethyl propanedioate dimethyl malonate 108-59-8 COC(=O)CC(=O)OC InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3 BEPAFCGSDWSTEL-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 Hydrocarbon derivatives Methyl esters Organic oxides 1,3-dicarbonyl compound Aliphatic acyclic compound Carbonyl group Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Methyl ester Organic oxide Organic oxygen compound Organooxygen compound logp 0.08 ALOGPS logs 0.02 ALOGPS solubility 1.37e+02 g/l ALOGPS melting_point Mp ?62° logp -0.039 ChemAxon pka_strongest_acidic 12.9 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac 1,3-dimethyl propanedioate ChemAxon average_mass 132.1146 ChemAxon mono_mass 132.042258744 ChemAxon smiles COC(=O)CC(=O)OC ChemAxon formula C5H8O4 ChemAxon inchi InChI=1S/C5H8O4/c1-8-4(6)3-5(7)9-2/h3H2,1-2H3 ChemAxon inchikey BEPAFCGSDWSTEL-UHFFFAOYSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 28.53 ChemAxon polarizability 12.3 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 113058 Specdb::CMs 126707 Specdb::MsMs 105384 Specdb::MsMs 105385 Specdb::MsMs 105386 Specdb::MsMs 171861 Specdb::MsMs 171862 Specdb::MsMs 171863 Specdb::MsMs 3429717 Specdb::MsMs 3429718 Specdb::MsMs 3429719 Specdb::MsMs 3429720 Specdb::MsMs 3429721 Specdb::MsMs 3429722 Specdb::NmrOneD 185451 Specdb::NmrOneD 185452 Specdb::NmrOneD 185453 Specdb::NmrOneD 185454 Specdb::NmrOneD 185455 Specdb::NmrOneD 185456 Specdb::NmrOneD 185457 Specdb::NmrOneD 185458 Specdb::NmrOneD 185459 Specdb::NmrOneD 185460 Specdb::NmrOneD 185461 Specdb::NmrOneD 185462 Specdb::NmrOneD 185463 Specdb::NmrOneD 185464 Specdb::NmrOneD 185465 Specdb::NmrOneD 185466 Specdb::NmrOneD 185467 Specdb::NmrOneD 185468 Specdb::NmrOneD 185469 Specdb::NmrOneD 185470 500698 Blackberry Type 1 specific Rubus Evergreen blackberry Type 1 specific Rubus laciniatus Pineapple Type 1 specific Ananas comosus 4615 0.006 0.006 0.006 mg/100 g fruity