1.0 2011-03-30 21:41:55 UTC 2015-07-21 06:55:45 UTC FDB021756 Methyl levulinate Caramellic flavouring agent [CCD] 4-Oxopentanoic acid, 9ci 4-Oxopentanoic acid, 9CI; Me ester Me ester C6H10O3 130.143 130.062994182 methyl 4-oxopentanoate methyl 4-oxopentanoate 624-45-3 COC(=O)CCC(C)=O InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3 UAGJVSRUFNSIHR-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 Fatty acid methyl esters Hydrocarbon derivatives Ketones Methyl esters Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Fatty acid methyl ester Fatty acyl Gamma-keto acid Hydrocarbon derivative Ketone Methyl ester Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp -0.17 ALOGPS logs -0.32 ALOGPS solubility 6.23e+01 g/l ALOGPS logp 0.077 ChemAxon pka_strongest_acidic 17.55 ChemAxon pka_strongest_basic -6.8 ChemAxon iupac methyl 4-oxopentanoate ChemAxon average_mass 130.143 ChemAxon mono_mass 130.062994182 ChemAxon smiles COC(=O)CCC(C)=O ChemAxon formula C6H10O3 ChemAxon inchi InChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3 ChemAxon inchikey UAGJVSRUFNSIHR-UHFFFAOYSA-N ChemAxon polar_surface_area 43.37 ChemAxon refractivity 31.86 ChemAxon polarizability 13.33 ChemAxon rotatable_bond_count 4 ChemAxon acceptor_count 2 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 23594 Specdb::CMs 27734 Specdb::CMs 29382 Specdb::CMs 29734 Specdb::CMs 29742 Specdb::CMs 102214 Specdb::CMs 102215 Specdb::CMs 102216 Specdb::CMs 102217 Specdb::CMs 153363 Specdb::MsIr 9325 Specdb::MsIr 9326 Specdb::MsMs 99153 Specdb::MsMs 99154 Specdb::MsMs 99155 Specdb::MsMs 164250 Specdb::MsMs 164251 Specdb::MsMs 164252 Specdb::MsMs 2335900 Specdb::MsMs 2335901 Specdb::MsMs 2335902 Specdb::MsMs 2629424 Specdb::MsMs 2629425 Specdb::MsMs 2629426 Specdb::NmrOneD 47842 Specdb::NmrOneD 47843 Specdb::NmrOneD 47844 Specdb::NmrOneD 47845 Specdb::NmrOneD 47846 Specdb::NmrOneD 47847 Specdb::NmrOneD 47848 Specdb::NmrOneD 47849 Specdb::NmrOneD 47850 Specdb::NmrOneD 47851 Specdb::NmrOneD 47852 Specdb::NmrOneD 47853 Specdb::NmrOneD 47854 Specdb::NmrOneD 47855 Specdb::NmrOneD 47856 Specdb::NmrOneD 47857 Specdb::NmrOneD 47858 Specdb::NmrOneD 47859 Specdb::NmrOneD 47860 Specdb::NmrOneD 47861 HMDB41602 #<Reference:0x000055ce31e38eb0> caramellic