1.0 2010-04-08 22:04:54 UTC 2020-09-17 15:30:08 UTC FDB001267 Hexyl acetate Hexyl 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 acetate 1-octanamine, Hydrochloride Acetate C6 Acetic acid n-hexyl ester Acetic acid, hexyl ester FEMA 2565 Hexyl acetate Hexyl alcohol, acetate Hexyl ester of acetic acid Hexyl ethanoate Methylamyl acetate n-Hexyl acetate N-hexyl ethanoate C8H16O2 144.2114 144.115029756 hexyl acetate hexyl acetate 142-92-7 CCCCCCOC(C)=O InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3 AOGQPLXWSUTHQB-UHFFFAOYSA-N 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). Carboxylic acid esters Organic compounds Organic acids and derivatives Carboxylic acids and derivatives Carboxylic acid derivatives Aliphatic acyclic compounds Carbonyl compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Wax monoesters acetate ester Liquid logp 3.02 ALOGPS logs -2.50 ALOGPS solubility 4.52e-01 g/l ALOGPS melting_point Fp -81° logp 2.14 ChemAxon pka_strongest_basic -7 ChemAxon iupac hexyl acetate ChemAxon average_mass 144.2114 ChemAxon mono_mass 144.115029756 ChemAxon smiles CCCCCCOC(C)=O ChemAxon formula C8H16O2 ChemAxon inchi InChI=1S/C8H16O2/c1-3-4-5-6-7-10-8(2)9/h3-7H2,1-2H3 ChemAxon inchikey AOGQPLXWSUTHQB-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 40.49 ChemAxon polarizability 17.57 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::EiMs 1661 Specdb::MsIr 3779 Specdb::MsIr 3780 Specdb::CMs 3085 Specdb::CMs 26979 Specdb::CMs 27051 Specdb::CMs 27825 Specdb::CMs 28114 Specdb::CMs 28453 Specdb::CMs 100480 Specdb::CMs 100481 Specdb::CMs 100482 Specdb::CMs 100483 Specdb::CMs 100484 Specdb::CMs 161136 Specdb::MsMs 87729 Specdb::MsMs 87730 Specdb::MsMs 87731 Specdb::MsMs 150294 Specdb::MsMs 150295 Specdb::MsMs 150296 Specdb::MsMs 2730577 Specdb::MsMs 2730578 Specdb::MsMs 2730579 Specdb::MsMs 2974647 Specdb::MsMs 2974648 Specdb::MsMs 2974649 Specdb::NmrOneD 3837 Specdb::NmrOneD 4104 Specdb::NmrOneD 302845 Specdb::NmrOneD 302846 Specdb::NmrOneD 302847 Specdb::NmrOneD 302848 Specdb::NmrOneD 302849 Specdb::NmrOneD 302850 Specdb::NmrOneD 302851 Specdb::NmrOneD 302852 Specdb::NmrOneD 302853 Specdb::NmrOneD 302854 Specdb::NmrOneD 302855 Specdb::NmrOneD 302856 Specdb::NmrOneD 302857 Specdb::NmrOneD 302858 Specdb::NmrOneD 302859 Specdb::NmrOneD 302860 Specdb::NmrOneD 302861 Specdb::NmrOneD 302862 Specdb::NmrOneD 302863 Specdb::NmrOneD 302864 HMDB29980 #<Reference:0x000055ce32d741b8> Alcoholic beverages Unknown generic Apple Type 1 specific Malus pumila 283210 Asian pear Type 1 specific Pyrus pyrifolia 3767 Black tea Type 1 Blackberry Type 1 specific Rubus 0.0 0.0 0.0 mg/L Broccoli Type 1 specific Brassica oleracea var. italica 36774 Carrot Type 1 specific Daucus carota ssp. sativus 79200 Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Cucumber Type 1 specific Cucumis sativus 3659 Evergreen blackberry Type 1 specific Rubus laciniatus Fruits Unknown generic Green tea Type 1 Guava Type 1 specific Psidium guajava 120290 Herbal tea Type 1 Highbush blueberry Type 1 specific Vaccinium corymbosum 69266 0.022 0.022 0.022 mg/100 g Muskmelon Type 1 specific Cucumis melo 3656 Oat Type 1 specific Avena sativa 4498 Papaya Type 1 specific Carica papaya 3649 Peach Type 1 specific Prunus persica 3760 Pear Type 1 specific Pyrus communis 23211 Pulses Unknown generic Purple mangosteen Type 1 specific Garcinia mangostana 58228 Red tea Type 1 Red wine Type 2 16.208693 61.95 0.00282 mg/100 g Roman camomile Type 1 specific Chamaemelum nobile 99037 Soy bean Type 1 specific Glycine max 3847 Strawberry Type 1 specific Fragaria X ananassa 3747 0.0 0.0 0.0 mg/L Sweet cherry Type 1 specific Prunus avium 42229 Tea Type 1 specific Camellia sinensis 4442 Thornless blackberry Type 1 specific Rubus ulmifolius 0.0 0.0 0.0 mg/L White wine Type 2 0.253 0.506 0.0 mg/100 g apple banana bitter fruit fruity green herb sweet Name 936 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.