1.02010-04-08 22:11:45 UTC2015-07-20 23:16:12 UTCFDB0152742-Methylpropyl 3-oxobutanoateFlavouring ingredient2-Methylpropyl 3-oxobutanoateAcetoacetic acid, isobutyl esterACIBButanoic Acid, 3-oxo-, 2-methylpropyl EsterFEMA 2177Isobutyl 3-oxobutanoateIsobutyl acetoacetateC8H14O3158.195158.0942943142-methylpropyl 3-oxobutanoate2-methylpropyl 3-oxobutanoate7779-75-1CC(C)COC(=O)CC(C)=OInChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3ZYXNLVMBIHVDRH-UHFFFAOYSA-N belongs to the class of organic compounds known as beta-keto acids and derivatives. These are organic compounds containing an aldehyde substituted with a keto group on the C3 carbon atom.Beta-keto acids and derivativesOrganic compoundsOrganic acids and derivativesKeto acids and derivativesBeta-keto acids and derivativesAliphatic acyclic compounds1,3-dicarbonyl compoundsCarboxylic acid estersFatty acid estersHydrocarbon derivativesKetonesMonocarboxylic acids and derivativesOrganic oxides1,3-dicarbonyl compoundAliphatic acyclic compoundBeta-keto acidCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterFatty acid esterFatty acylHydrocarbon derivativeKetoneMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundlogp0.99logs-1.48solubility5.22e+00 g/llogp1.39pka_strongest_acidic9.93pka_strongest_basic-7iupac2-methylpropyl 3-oxobutanoateaverage_mass158.195mono_mass158.094294314smilesCC(C)COC(=O)CC(C)=OformulaC8H14O3inchiInChI=1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3inchikeyZYXNLVMBIHVDRH-UHFFFAOYSA-Npolar_surface_area43.37refractivity41.05polarizability17.05rotatable_bond_count5acceptor_count2donor_count0physiological_charge0formal_charge0Specdb::MsIr7257Specdb::MsIr7258Specdb::CMs25588Specdb::CMs147838Specdb::MsMs95592Specdb::MsMs95593Specdb::MsMs95594Specdb::MsMs159885Specdb::MsMs159886Specdb::MsMs159887Specdb::MsMs2816380Specdb::MsMs2816381Specdb::MsMs2816382Specdb::MsMs2892785Specdb::MsMs2892786Specdb::MsMs2892787Specdb::NmrOneD136130Specdb::NmrOneD136131Specdb::NmrOneD136132Specdb::NmrOneD136133Specdb::NmrOneD136134Specdb::NmrOneD136135Specdb::NmrOneD136136Specdb::NmrOneD136137Specdb::NmrOneD136138Specdb::NmrOneD136139Specdb::NmrOneD136140Specdb::NmrOneD136141Specdb::NmrOneD136142Specdb::NmrOneD136143Specdb::NmrOneD136144Specdb::NmrOneD136145Specdb::NmrOneD136146Specdb::NmrOneD136147Specdb::NmrOneD136148Specdb::NmrOneD136149HMDB36395#<Reference:0x0000555675a6bd70>brandyfruitysweetwine