1.02010-04-08 22:14:50 UTC2019-11-26 03:18:34 UTCFDB020163Isopropyl hexanoatePresent in wine grapes, strawberry, starfruit (Averrhoa carambala), blue cheeses, gruyere de comte cheese and Parmesan cheese. Flavouring ingredient. Isopropyl hexanoate is found in milk and milk products and fruits.1-Methylethyl hexanoateFEMA 2950Hexanoic acid, 1-methylethyl esterHexanoic acid, isopropyl esterIso-propyl n-hexanoateIsopropyl caproateIsopropyl capronateIsopropyl hexanoateIsopropyl hexylaten-C5H11C(O)OCH(CH3)2N-caproic acid isopropyl esterC9H18O2158.238158.13067982propan-2-yl hexanoateisopropyl hexanoate2311-46-8CCCCCC(=O)OC(C)CInChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3JSHDAORXSNJOBA-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 compoundWax monoesterslogp3.40logs-2.52solubility4.77e-01 g/llogp2.73pka_strongest_basic-7iupacpropan-2-yl hexanoateaverage_mass158.238mono_mass158.13067982smilesCCCCCC(=O)OC(C)CformulaC9H18O2inchiInChI=1S/C9H18O2/c1-4-5-6-7-9(10)11-8(2)3/h8H,4-7H2,1-3H3inchikeyJSHDAORXSNJOBA-UHFFFAOYSA-Npolar_surface_area26.3refractivity45.01polarizability19.35rotatable_bond_count6acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::MsIr8957Specdb::MsIr8958Specdb::CMs12467Specdb::CMs27848Specdb::CMs27884Specdb::CMs28562Specdb::CMs102134Specdb::CMs102135Specdb::CMs102136Specdb::CMs150547Specdb::MsMs109053Specdb::MsMs109054Specdb::MsMs109055Specdb::MsMs176421Specdb::MsMs176422Specdb::MsMs176423Specdb::MsMs2402720Specdb::MsMs2402721Specdb::MsMs2402722Specdb::MsMs2533089Specdb::MsMs2533090Specdb::MsMs2533091HMDB40430#<Reference:0x0000555675ed98d0>FruitsUnknowngenericMilk and milk productsUnknowngenericberryfreshfruitylogenberrypineapple