1.02010-04-08 22:09:47 UTC2019-11-26 03:05:19 UTCFDB0117063-Methylbutyl hexanoate3-Methylbutyl hexanoate is used in fruit flavours and in fragrances. It is found in fruits, cheeses and alcoholic beverages.3-Methylbutyl hexanoateCaproic acid isopentyl esterFEMA 2075Hexanoic acid, 3-methylbutyl esterHexanoic acid, isopentyl esterIso-amyl n-hexanoateIsoamyl caproateIsoamyl hexanoateIsopentyl alcohol, hexanoateIsopentyl caproateIsopentyl hexanoateIsopentyl-n-hexanoateC11H22O2186.2912186.1619799483-methylbutyl hexanoate3-methylbutyl hexanoate2198-61-0CCCCCC(=O)OCCC(C)CInChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3XVSZRAWFCDHCBP-UHFFFAOYSA-N belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid.Fatty acid estersOrganic compoundsLipids and lipid-like moleculesFatty AcylsFatty acid estersAliphatic acyclic compoundsCarbonyl compoundsCarboxylic acid estersHydrocarbon derivativesMonocarboxylic acids and derivativesOrganic oxidesAliphatic acyclic compoundCarbonyl groupCarboxylic acid derivativeCarboxylic acid esterFatty acid esterHydrocarbon derivativeMonocarboxylic acid or derivativesOrganic oxideOrganic oxygen compoundOrganooxygen compoundfatty acid esterlogp4.11logs-3.50solubility5.83e-02 g/llogp3.57pka_strongest_basic-7iupac3-methylbutyl hexanoateaverage_mass186.2912mono_mass186.161979948smilesCCCCCC(=O)OCCC(C)CformulaC11H22O2inchiInChI=1S/C11H22O2/c1-4-5-6-7-11(12)13-9-8-10(2)3/h10H,4-9H2,1-3H3inchikeyXVSZRAWFCDHCBP-UHFFFAOYSA-Npolar_surface_area26.3refractivity54.26polarizability23.27rotatable_bond_count8acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::NmrOneD4464Specdb::NmrOneD4589Specdb::MsIr6180Specdb::MsIr6181Specdb::CMs3169Specdb::CMs27887Specdb::CMs28566Specdb::CMs101353Specdb::CMs101354Specdb::CMs161538Specdb::MsMs54108Specdb::MsMs54109Specdb::MsMs54110Specdb::MsMs162534Specdb::MsMs162535Specdb::MsMs162536Specdb::MsMs2289714Specdb::MsMs2289715Specdb::MsMs2289716Specdb::MsMs2649006Specdb::MsMs2649007Specdb::MsMs2649008HMDB33618#<Reference:0x00005556745fc9e8>Alcoholic beveragesUnknowngenericCitrusUnknowngenericFruitsUnknowngenericMilk and milk productsUnknowngenericPomesUnknowngenericRed wineType 28.6586517.30.0173mg/100 gapplebananafruitygreenpineapple