1.0 2010-04-08 22:11:38 UTC 2015-07-20 23:14:49 UTC FDB015091 Butyl ethyl malonate Flavouring agent Butyl ethyl malonate Butyl ethyl propanedioate Ethyl butyl malonate FEMA 2195 Malonic acid, butyl ethyl ester Propanedioic acid, butyl ethyl ester C9H16O4 188.2209 188.104859 1-butyl 3-ethyl propanedioate 1-butyl 3-ethyl propanedioate 17373-84-1 CCCCOC(=O)CC(=O)OCC InChI=1S/C9H16O4/c1-3-5-6-13-9(11)7-8(10)12-4-2/h3-7H2,1-2H3 IHVVZSPWQJWRDV-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 logp 1.92 ALOGPS logs -1.79 ALOGPS solubility 3.06e+00 g/l ALOGPS logp 1.64 ChemAxon pka_strongest_acidic 12.36 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac 1-butyl 3-ethyl propanedioate ChemAxon average_mass 188.2209 ChemAxon mono_mass 188.104859 ChemAxon smiles CCCCOC(=O)CC(=O)OCC ChemAxon formula C9H16O4 ChemAxon inchi InChI=1S/C9H16O4/c1-3-5-6-13-9(11)7-8(10)12-4-2/h3-7H2,1-2H3 ChemAxon inchikey IHVVZSPWQJWRDV-UHFFFAOYSA-N ChemAxon polar_surface_area 52.6 ChemAxon refractivity 47.15 ChemAxon polarizability 20.11 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 7230 Specdb::MsIr 7231 Specdb::CMs 16102 Specdb::CMs 134684 Specdb::CMs 142418 Specdb::MsMs 51639 Specdb::MsMs 51640 Specdb::MsMs 51641 Specdb::MsMs 110511 Specdb::MsMs 110512 Specdb::MsMs 110513 Specdb::MsMs 2404544 Specdb::MsMs 2404545 Specdb::MsMs 2404546 Specdb::MsMs 2534940 Specdb::MsMs 2534941 Specdb::MsMs 2534942 Specdb::NmrOneD 134458 Specdb::NmrOneD 134459 Specdb::NmrOneD 134460 Specdb::NmrOneD 134461 Specdb::NmrOneD 134462 Specdb::NmrOneD 134463 Specdb::NmrOneD 134464 Specdb::NmrOneD 134465 Specdb::NmrOneD 134466 Specdb::NmrOneD 134467 Specdb::NmrOneD 134468 Specdb::NmrOneD 134469 Specdb::NmrOneD 134470 Specdb::NmrOneD 134471 Specdb::NmrOneD 134472 Specdb::NmrOneD 134473 Specdb::NmrOneD 134474 Specdb::NmrOneD 134475 Specdb::NmrOneD 134476 Specdb::NmrOneD 134477 HMDB36233 #<Reference:0x000055ce32652470>