1.02010-04-08 22:07:57 UTC2017-04-03 05:02:12 UTCFDB008170(±)-4-Methyloctanoic acidFlavouring ingredient4-Methyl-octanoic acidC9H18O2158.238158.130679824-methyloctanoic acid4-methyloctanoic acid54947-74-9CCCCC(C)CCC(O)=OInChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)LEGGANXCVQPIAI-UHFFFAOYSA-N belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.Medium-chain fatty acidsOrganic compoundsLipids and lipid-like moleculesFatty AcylsFatty acids and conjugatesAliphatic acyclic compoundsCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMethyl-branched fatty acidsMonocarboxylic acids and derivativesOrganic oxidesAliphatic acyclic compoundBranched fatty acidCarbonyl groupCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeMedium-chain fatty acidMethyl-branched fatty acidMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundBranched fatty acidslogp3.12logs-2.61solubility3.89e-01 g/llogp2.99pka_strongest_acidic5.23iupac4-methyloctanoic acidaverage_mass158.238mono_mass158.13067982smilesCCCCC(C)CCC(O)=OformulaC9H18O2inchiInChI=1S/C9H18O2/c1-3-4-5-8(2)6-7-9(10)11/h8H,3-7H2,1-2H3,(H,10,11)inchikeyLEGGANXCVQPIAI-UHFFFAOYSA-Npolar_surface_area37.3refractivity44.82polarizability19.09rotatable_bond_count6acceptor_count2donor_count1physiological_charge-1formal_charge0Specdb::MsIr4623Specdb::MsIr4624Specdb::MsIr4625Specdb::CMs16160Specdb::CMs42529Specdb::CMs133669Specdb::CMs141403Specdb::MsMs88251Specdb::MsMs88252Specdb::MsMs88253Specdb::MsMs150945Specdb::MsMs150946Specdb::MsMs150947Specdb::MsMs2796497Specdb::MsMs2796498Specdb::MsMs2796499Specdb::MsMs2885960Specdb::MsMs2885961Specdb::MsMs2885962HMDB31557#<Reference:0x0000555675eafad0>