1.02010-04-08 22:04:54 UTC2020-09-17 15:30:08 UTCFDB001267Hexyl acetateHexyl acetate, also known as N-hexyl ethanoate or hexyl acetic acid, belongs to the class of organic compounds known as carboxylic acid esters. These are carboxylic acid derivatives in which the carbon atom from the carbonyl group is attached to an alkyl or an aryl moiety through an oxygen atom (forming an ester group). Hexyl acetate is a very hydrophobic molecule, practically insoluble in water, very soluble in alcohols and relatively neutral. It is a naturally occurring organic compound found in many fruits such as apples and plums. Hexyl acetate is a sweet, apple, and banana tasting compound and has a fruity odor. Hexyl acetate is found in the highest concentrations in highbush blueberries and has been detected in alcoholic beverages, pears, oats, roman camomiles, and sweet cherries making it a potential biomarker for the consumption of these foods. Hexyl acetate is mainly used as a solvent for resins, polymers, fats and oils and as a paint additive to improve its dispersion on a surface ( https://doi.org/10.1002/14356007.a24_437).1-Hexyl acetate1-octanamine, HydrochlorideAcetate C6Acetic acid n-hexyl esterAcetic acid, hexyl esterFEMA 2565Hexyl acetateHexyl alcohol, acetateHexyl ester of acetic acidHexyl ethanoateMethylamyl acetaten-Hexyl acetateN-hexyl ethanoateC8H16O2144.2114144.115029756hexyl acetatehexyl acetate142-92-7CCCCCCOC(C)=OInChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3AOGQPLXWSUTHQB-UHFFFAOYSA-NLiquidlogp3.02logs-2.50solubility4.52e-01 g/lmelting_pointFp -81Ā°logp2.14pka_strongest_basic-7iupachexyl acetateaverage_mass144.2114mono_mass144.115029756smilesCCCCCCOC(C)=OformulaC8H16O2inchiInChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3inchikeyAOGQPLXWSUTHQB-UHFFFAOYSA-Npolar_surface_area26.3refractivity40.49polarizability17.57rotatable_bond_count6acceptor_count1donor_count0physiological_charge0formal_charge0Specdb::EiMs1661Specdb::CMs3085Specdb::CMs26979Specdb::CMs27051Specdb::CMs27825Specdb::CMs28114Specdb::CMs28453Specdb::CMs100480Specdb::CMs100481Specdb::CMs100482Specdb::CMs100483Specdb::CMs100484Specdb::CMs161136Specdb::MsIr3779Specdb::MsIr3780Specdb::NmrOneD3837Specdb::NmrOneD4104Specdb::NmrOneD302845Specdb::NmrOneD302846Specdb::NmrOneD302847Specdb::NmrOneD302848Specdb::NmrOneD302849Specdb::NmrOneD302850Specdb::NmrOneD302851Specdb::NmrOneD302852Specdb::NmrOneD302853Specdb::NmrOneD302854Specdb::NmrOneD302855Specdb::NmrOneD302856Specdb::NmrOneD302857Specdb::NmrOneD302858Specdb::NmrOneD302859Specdb::NmrOneD302860Specdb::NmrOneD302861Specdb::NmrOneD302862Specdb::NmrOneD302863Specdb::NmrOneD302864Specdb::MsMs87729Specdb::MsMs87730Specdb::MsMs87731Specdb::MsMs150294Specdb::MsMs150295Specdb::MsMs150296Specdb::MsMs2730577Specdb::MsMs2730578Specdb::MsMs2730579Specdb::MsMs2974647Specdb::MsMs2974648Specdb::MsMs2974649HMDB29980#<Reference:0x00005556742464c0>Alcoholic beveragesUnknowngenericAppleType 1specificMalus pumila283210Asian pearType 1specificPyrus pyrifolia3767Black teaType 1BlackberryType 1specificRubus0.00.00.0mg/LBroccoliType 1specificBrassica oleracea var. italica36774CarrotType 1specificDaucus carota ssp. sativus79200CauliflowerType 1specificBrassica oleracea var. botrytis3715CucumberType 1specificCucumis sativus3659Evergreen blackberryType 1specificRubus laciniatusFruitsUnknowngenericGreen teaType 1GuavaType 1specificPsidium guajava120290Herbal teaType 1Highbush blueberryType 1specificVaccinium corymbosum692660.0220.0220.022mg/100 gMuskmelonType 1specificCucumis melo3656OatType 1specificAvena sativa4498PapayaType 1specificCarica papaya3649PeachType 1specificPrunus persica3760PearType 1specificPyrus communis23211PulsesUnknowngenericPurple mangosteenType 1specificGarcinia mangostana58228Red teaType 1Red wineType 216.20869361.950.00282mg/100 gRoman camomileType 1specificChamaemelum nobile99037Soy beanType 1specificGlycine max3847StrawberryType 1specificFragaria X ananassa37470.00.00.0mg/LSweet cherryType 1specificPrunus avium42229TeaType 1specificCamellia sinensis4442Thornless blackberryType 1specificRubusĀ ulmifolius0.00.00.0mg/LWhite wineType 20.2530.5060.0mg/100 gapplebananabitterfruitfruitygreenherbsweetflavor936A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.