1.0 2010-04-08 22:14:43 UTC 2018-05-29 01:44:23 UTC FDB019994 Ethyl aconitate Flavouring ingredient. Prepd. as mixture of mono-, di- and triesters by acid-catalysed esterification of aconitic acid with EtOH or by heating <ht>HJD17-G</ht> Ethyl aconitate Ethyl aconitate (mixed esters) FEMA 2417 C8H10O6 202.1614 202.047738052 (2Z)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid (2Z)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid 1321-30-8 CCOC(=O)\C=C(\CC(O)=O)C(O)=O InChI=1S/C8H10O6/c1-2-14-7(11)4-5(8(12)13)3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,12,13)/b5-4- ANIDMCPGEUWERH-PLNGDYQASA-N belongs to the class of organic compounds known as tricarboxylic acids and derivatives. These are carboxylic acids containing exactly three carboxyl groups. Tricarboxylic acids and derivatives Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Tricarboxylic acids and derivatives Aliphatic acyclic compounds Carbonyl compounds Carboxylic acids Enoate esters Fatty acid esters Hydrocarbon derivatives Organic oxides Aliphatic acyclic compound Alpha,beta-unsaturated carboxylic ester Carbonyl group Carboxylic acid Carboxylic acid ester Enoate ester Fatty acid ester Fatty acyl Hydrocarbon derivative Organic oxide Organic oxygen compound Organooxygen compound Tricarboxylic acid or derivatives logp 0.32 ALOGPS logs -1.80 ALOGPS solubility 3.20e+00 g/l ALOGPS melting_point Mp 260° logp 0.21 ChemAxon pka_strongest_acidic 2.72 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac (2Z)-2-(2-ethoxy-2-oxoethylidene)butanedioic acid ChemAxon average_mass 202.1614 ChemAxon mono_mass 202.047738052 ChemAxon smiles CCOC(=O)\C=C(\CC(O)=O)C(O)=O ChemAxon formula C8H10O6 ChemAxon inchi InChI=1S/C8H10O6/c1-2-14-7(11)4-5(8(12)13)3-6(9)10/h4H,2-3H2,1H3,(H,9,10)(H,12,13)/b5-4- ChemAxon inchikey ANIDMCPGEUWERH-PLNGDYQASA-N ChemAxon polar_surface_area 100.9 ChemAxon refractivity 44.75 ChemAxon polarizability 18.03 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 5 ChemAxon donor_count 2 ChemAxon physiological_charge -2 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8878 Specdb::MsIr 8879 Specdb::MsIr 8880 Specdb::MsMs 299461 Specdb::MsMs 299462 Specdb::MsMs 299463 Specdb::MsMs 341482 Specdb::MsMs 341483 Specdb::MsMs 341484 Specdb::MsMs 2828187 Specdb::MsMs 2828188 Specdb::MsMs 2828189 Specdb::MsMs 2851150 Specdb::MsMs 2851151 Specdb::MsMs 2851152 Specdb::NmrOneD 39482 Specdb::NmrOneD 39483 Specdb::NmrOneD 39484 Specdb::NmrOneD 39485 Specdb::NmrOneD 39486 Specdb::NmrOneD 39487 Specdb::NmrOneD 39488 Specdb::NmrOneD 39489 Specdb::NmrOneD 39490 Specdb::NmrOneD 39491 Specdb::NmrOneD 39492 Specdb::NmrOneD 39493 Specdb::NmrOneD 39494 Specdb::NmrOneD 39495 Specdb::NmrOneD 39496 Specdb::NmrOneD 39497 Specdb::NmrOneD 39498 Specdb::NmrOneD 39499 Specdb::NmrOneD 39500 Specdb::NmrOneD 39501 Specdb::CMs 15088 Specdb::CMs 46720 Specdb::CMs 130687 Specdb::CMs 138421 HMDB40275 #<Reference:0x000055ce320dc298> fruity sweet wine