1.0 2016-09-30 22:33:04 UTC 2020-04-22 15:04:15 UTC BMDB0000576 BMDB00576 Monoethyl malonic acid Monoethyl malonate (Ethoxycarbonyl)acetate (Ethoxycarbonyl)acetic acid 3-Ethoxy-3-oxopropanoate 3-Ethoxy-3-oxopropanoic acid Ethyl hydrogen malonate Ethyl malonate Malonic acid ethyl ester Malonic acid monoethyl ester Monoethyl hydrogen malonate Ethyl hydrogen malonic acid C5H8O4 132.1146 132.042258744 3-ethoxy-3-oxopropanoic acid ethyl hydrogen malonate 1071-46-1 CCOC(=O)CC(O)=O InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7) HGINADPHJQTSKN-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. Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Dicarboxylic acids and derivatives Dicarboxylic acids and derivatives 1,3-dicarbonyl compounds Carboxylic acid esters Carboxylic acids Hydrocarbon derivatives Organic oxides 1,3-dicarbonyl compound Aliphatic acyclic compound Carbonyl group Carboxylic acid Carboxylic acid ester Dicarboxylic acid or derivatives Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Aliphatic acyclic compounds aromatic carboxylic acid pyridinemonocarboxylic acid Solid melting_point 47 - 50 °C logp 0.01 ALOGPS logs -0.02 ALOGPS logp 0.17 ChemAxon pka_strongest_acidic 3.92 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac 3-ethoxy-3-oxopropanoic acid ChemAxon average_mass 132.1146 ChemAxon mono_mass 132.042258744 ChemAxon smiles CCOC(=O)CC(O)=O ChemAxon formula C5H8O4 ChemAxon inchi InChI=1S/C5H8O4/c1-2-9-5(8)3-4(6)7/h2-3H2,1H3,(H,6,7) ChemAxon inchikey HGINADPHJQTSKN-UHFFFAOYSA-N ChemAxon polar_surface_area 63.6 ChemAxon refractivity 28.51 ChemAxon polarizability 12.29 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 3 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon number_of_rings 0 ChemAxon bioavailability 1 ChemAxon rule_of_five Yes ChemAxon ghose_filter Yes ChemAxon veber_rule Yes ChemAxon mddr_like_rule Yes ChemAxon Specdb::NmrTwoD 1373 Specdb::CMs 22875 Specdb::CMs 37634 Specdb::CMs 164830 Specdb::CMs 1066918 Specdb::MsIr 652 Specdb::MsIr 653 Specdb::MsIr 654 Specdb::MsMs 806 Specdb::MsMs 316774 Specdb::MsMs 316775 Specdb::MsMs 316776 Specdb::MsMs 363133 Specdb::MsMs 363134 Specdb::MsMs 363135 Specdb::MsMs 2300409 Specdb::MsMs 2300410 Specdb::MsMs 2300411 Specdb::MsMs 2639014 Specdb::MsMs 2639015 Specdb::MsMs 2639016 Specdb::NmrOneD 1428 Specdb::NmrOneD 7122 Specdb::NmrOneD 7123 Specdb::NmrOneD 7124 Specdb::NmrOneD 7125 Specdb::NmrOneD 7126 Specdb::NmrOneD 7127 Specdb::NmrOneD 7128 Specdb::NmrOneD 7129 Specdb::NmrOneD 7130 Specdb::NmrOneD 7131 Specdb::NmrOneD 7132 Specdb::NmrOneD 7133 Specdb::NmrOneD 7134 Specdb::NmrOneD 7135 Specdb::NmrOneD 7136 Specdb::NmrOneD 7137 Specdb::NmrOneD 7138 Specdb::NmrOneD 7139 Specdb::NmrOneD 7140 Specdb::NmrOneD 7141 FDB022124 63783 70615 5558 Ozaki, Eiji; Endo, Ryuichi. Manufacture of malonic acid monoesters from cyanoacetate esters with microbial nitrilase. Jpn. Kokai Tokkyo Koho (1998), 4 pp.