1.02010-04-08 22:07:58 UTC2019-11-26 03:02:16 UTCFDB0082032-Methylpentanoic acid2-Methylpentanoic acid is a member of the class of compounds known as methyl-branched fatty acids. Methyl-branched fatty acids are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present. Thus, 2-methyl valeric acid is considered to be a fatty acid lipid molecule. 2-methyl valeric acid is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-Methylpentanoic acid is a cheese and sour tasting compound found in pepper (spice), which makes 2-methylpentanoic acid a potential biomarker for the consumption of this food product. Methyl pentanoate, commonly known as methyl valerate, is the methyl ester of pentanoic acid (valeric acid) with a fruity odor .2-Methylpentanoic acid2-Methylvaleric acid2-Pentanecarboxylic acidalpha-Methylvaleric acidFEMA 2754Methylpropylacetic acidPentanoic acid, 2-methyl-Valeric acid, 2-methyl-C6H12O2116.1583116.0837296282-methylpentanoic acidpentanoic acid, 2-methyl-97-61-0CCCC(C)C(O)=OInChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)OVBFMEVBMNZIBR-UHFFFAOYSA-N belongs to the class of organic compounds known as methyl-branched fatty acids. These are fatty acids with an acyl chain that has a methyl branch. Usually, they are saturated and contain only one or more methyl group. However, branches other than methyl may be present.Methyl-branched fatty acidsOrganic compoundsLipids and lipid-like moleculesFatty AcylsFatty acids and conjugatesAliphatic acyclic compoundsCarbonyl compoundsCarboxylic acidsHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesAliphatic acyclic compoundCarbonyl groupCarboxylic acidCarboxylic acid derivativeHydrocarbon derivativeMethyl-branched fatty acidMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundBranched fatty acidslogp1.79logs-0.87solubility1.55e+01 g/llogp1.91pka_strongest_acidic5.05iupac2-methylpentanoic acidaverage_mass116.1583mono_mass116.083729628smilesCCCC(C)C(O)=OformulaC6H12O2inchiInChI=1S/C6H12O2/c1-3-4-5(2)6(7)8/h5H,3-4H2,1-2H3,(H,7,8)inchikeyOVBFMEVBMNZIBR-UHFFFAOYSA-Npolar_surface_area37.3refractivity31.05polarizability12.85rotatable_bond_count3acceptor_count2donor_count1physiological_charge-1formal_charge0Specdb::CMs24536Specdb::CMs29461Specdb::CMs42535Specdb::CMs100874Specdb::CMs164083Specdb::MsIr4671Specdb::MsIr4672Specdb::MsIr4673Specdb::MsMs91449Specdb::MsMs91450Specdb::MsMs91451Specdb::MsMs154833Specdb::MsMs154834Specdb::MsMs154835Specdb::MsMs2401034Specdb::MsMs2401035Specdb::MsMs2401036Specdb::MsMs2538206Specdb::MsMs2538207Specdb::MsMs2538208Specdb::NmrOneD19302Specdb::NmrOneD19303Specdb::NmrOneD19304Specdb::NmrOneD19305Specdb::NmrOneD19306Specdb::NmrOneD19307Specdb::NmrOneD19308Specdb::NmrOneD19309Specdb::NmrOneD19310Specdb::NmrOneD19311Specdb::NmrOneD19312Specdb::NmrOneD19313Specdb::NmrOneD19314Specdb::NmrOneD19315Specdb::NmrOneD19316Specdb::NmrOneD19317Specdb::NmrOneD19318Specdb::NmrOneD19319Specdb::NmrOneD19320Specdb::NmrOneD19321Pepper (Spice)Type 1specificPiper nigrum13216cheesesour