1.02011-03-30 21:41:55 UTC2015-07-21 06:55:45 UTCFDB021756Methyl levulinateCaramellic flavouring agent [CCD]4-Oxopentanoic acid, 9ci4-Oxopentanoic acid, 9CI; Me esterMe esterC6H10O3130.143130.062994182methyl 4-oxopentanoatemethyl 4-oxopentanoate624-45-3COC(=O)CCC(C)=OInChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3UAGJVSRUFNSIHR-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 derivativesOrganic compoundsOrganic acids and derivativesKeto acids and derivativesGamma-keto acids and derivativesAliphatic acyclic compoundsFatty acid methyl estersHydrocarbon derivativesKetonesMethyl estersMonocarboxylic acids and derivativesOrganic oxidesAliphatic acyclic compoundCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterFatty acid esterFatty acid methyl esterFatty acylGamma-keto acidHydrocarbon derivativeKetoneMethyl esterMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundlogp-0.17logs-0.32solubility6.23e+01 g/llogp0.077pka_strongest_acidic17.55pka_strongest_basic-6.8iupacmethyl 4-oxopentanoateaverage_mass130.143mono_mass130.062994182smilesCOC(=O)CCC(C)=OformulaC6H10O3inchiInChI=1S/C6H10O3/c1-5(7)3-4-6(8)9-2/h3-4H2,1-2H3inchikeyUAGJVSRUFNSIHR-UHFFFAOYSA-Npolar_surface_area43.37refractivity31.86polarizability13.33rotatable_bond_count4acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::CMs23594Specdb::CMs27734Specdb::CMs29382Specdb::CMs29734Specdb::CMs29742Specdb::CMs102214Specdb::CMs102215Specdb::CMs102216Specdb::CMs102217Specdb::CMs153363Specdb::MsIr9325Specdb::MsIr9326Specdb::MsMs99153Specdb::MsMs99154Specdb::MsMs99155Specdb::MsMs164250Specdb::MsMs164251Specdb::MsMs164252Specdb::MsMs2335900Specdb::MsMs2335901Specdb::MsMs2335902Specdb::MsMs2629424Specdb::MsMs2629425Specdb::MsMs2629426Specdb::NmrOneD47842Specdb::NmrOneD47843Specdb::NmrOneD47844Specdb::NmrOneD47845Specdb::NmrOneD47846Specdb::NmrOneD47847Specdb::NmrOneD47848Specdb::NmrOneD47849Specdb::NmrOneD47850Specdb::NmrOneD47851Specdb::NmrOneD47852Specdb::NmrOneD47853Specdb::NmrOneD47854Specdb::NmrOneD47855Specdb::NmrOneD47856Specdb::NmrOneD47857Specdb::NmrOneD47858Specdb::NmrOneD47859Specdb::NmrOneD47860Specdb::NmrOneD47861HMDB41602#<Reference:0x00005556745e9410>caramellic