1.0 2010-04-08 22:14:51 UTC 2019-11-26 03:18:35 UTC FDB020166 Ethyl levulinate Flavouring ingredient Ethyl 3-acetylpropionate Ethyl 4-ketovalerate Ethyl 4-oxopentanoate Ethyl 4-oxovalerate Ethyl acetylpropanoate Ethyl ketovalerate Ethyl laevulinate Ethyl levulate Ethyl levulinate FEMA 2442 Levulinic acid, ethyl ester Pentanoic acid, 4-oxo-, ethyl ester C7H12O3 144.1684 144.07864425 ethyl 4-oxopentanoate ethyl levulinate 539-88-8 CCOC(=O)CCC(C)=O InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3 GMEONFUTDYJSNV-UHFFFAOYSA-N belongs to the class of organic compounds known as gamma-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C4 carbon atom. Gamma-keto acids and derivatives Organic compounds Organic acids and derivatives Keto acids and derivatives Gamma-keto acids and derivatives Aliphatic acyclic compounds Carboxylic acid esters Fatty acid esters Hydrocarbon derivatives Ketones Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acyl Gamma-keto acid Hydrocarbon derivative Ketone Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 0.38 ALOGPS logs -0.80 ALOGPS solubility 2.27e+01 g/l ALOGPS melting_point < 25 oC logp 0.43 ChemAxon pka_strongest_acidic 17.54 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac ethyl 4-oxopentanoate ChemAxon average_mass 144.1684 ChemAxon mono_mass 144.07864425 ChemAxon smiles CCOC(=O)CCC(C)=O ChemAxon formula C7H12O3 ChemAxon inchi InChI=1S/C7H12O3/c1-3-10-7(9)5-4-6(2)8/h3-5H2,1-2H3 ChemAxon inchikey GMEONFUTDYJSNV-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 36.61 ChemAxon polarizability 15.4 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 8962 Specdb::MsIr 8963 Specdb::CMs 3410 Specdb::CMs 29495 Specdb::CMs 29735 Specdb::CMs 29743 Specdb::CMs 102145 Specdb::CMs 102146 Specdb::CMs 102147 Specdb::CMs 134583 Specdb::CMs 142317 Specdb::MsMs 75642 Specdb::MsMs 75643 Specdb::MsMs 75644 Specdb::MsMs 135324 Specdb::MsMs 135325 Specdb::MsMs 135326 Specdb::MsMs 2839296 Specdb::MsMs 2839297 Specdb::MsMs 2839298 Specdb::MsMs 2870291 Specdb::MsMs 2870292 Specdb::MsMs 2870293 Specdb::NmrOneD 40362 Specdb::NmrOneD 40363 Specdb::NmrOneD 40364 Specdb::NmrOneD 40365 Specdb::NmrOneD 40366 Specdb::NmrOneD 40367 Specdb::NmrOneD 40368 Specdb::NmrOneD 40369 Specdb::NmrOneD 40370 Specdb::NmrOneD 40371 Specdb::NmrOneD 40372 Specdb::NmrOneD 40373 Specdb::NmrOneD 40374 Specdb::NmrOneD 40375 Specdb::NmrOneD 40376 Specdb::NmrOneD 40377 Specdb::NmrOneD 40378 Specdb::NmrOneD 40379 Specdb::NmrOneD 40380 Specdb::NmrOneD 40381 HMDB40433 #<Reference:0x000055ce30536c28> Blackberry Type 1 specific Rubus Evergreen blackberry Type 1 specific Rubus laciniatus berry floral fruity green pineapple rhubarb sweet