1.0 2010-04-08 22:14:41 UTC 2019-11-26 03:18:04 UTC FDB019921 Ethyl hexanoate Found in many fruits, clove bud, corn oil, Camembert cheese, milk, fruit brandies, sparkling wine and Bourbon vanilla. It is used in perfumes and fruit flavours Acetic acid, butyl-, ethyl ester Caproic acid ethyl ester Caproic acid ethylester Capronic ether absolute Ethyl butyl acetate Ethyl butyl acetate (dot) Ethyl caproate Ethyl ester of hexanoic acid Ethyl hexanoate Ethyl hexanoate (caproate) Ethyl hexanoic acid Ethyl hexoate Ethyl n-hexanoate FEMA 2439 Hexanoic acid, ethyl ester Hexanoic acid, ethyl ester, mixt. with soybean oil epoxide N-caproic acid ethyl ester C8H16O2 144.2114 144.115029756 ethyl hexanoate ethyl hexanoate 123-66-0 CCCCCC(=O)OCC InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 SHZIWNPUGXLXDT-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 esters Organic compounds Lipids and lipid-like molecules Fatty Acyls Fatty acid esters Aliphatic acyclic compounds Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aliphatic acyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Fatty acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound Wax monoesters a small molecule fatty acid ethyl ester logp 2.92 ALOGPS logs -2.09 ALOGPS solubility 1.16e+00 g/l ALOGPS melting_point Mp -67.5° logp 2.31 ChemAxon pka_strongest_basic -7 ChemAxon iupac ethyl hexanoate ChemAxon average_mass 144.2114 ChemAxon mono_mass 144.115029756 ChemAxon smiles CCCCCC(=O)OCC ChemAxon formula C8H16O2 ChemAxon inchi InChI=1S/C8H16O2/c1-3-5-6-7-8(9)10-4-2/h3-7H2,1-2H3 ChemAxon inchikey SHZIWNPUGXLXDT-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 40.59 ChemAxon polarizability 17.32 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 4450 Specdb::NmrOneD 4569 Specdb::MsIr 8781 Specdb::MsIr 8782 Specdb::CMs 2402 Specdb::CMs 27883 Specdb::CMs 28560 Specdb::CMs 102066 Specdb::CMs 102067 Specdb::CMs 168946 Specdb::MsMs 90690 Specdb::MsMs 90691 Specdb::MsMs 90692 Specdb::MsMs 153909 Specdb::MsMs 153910 Specdb::MsMs 153911 Specdb::MsMs 3039247 Specdb::MsMs 3039248 Specdb::MsMs 3039249 Specdb::MsMs 3100507 Specdb::MsMs 3100508 Specdb::MsMs 3100509 HMDB40209 #<Reference:0x000055ce32569f90> Alcoholic beverages Unknown generic Apple Type 1 specific Malus pumila 283210 Asian pear Type 1 specific Pyrus pyrifolia 3767 Beer Type 2 specific 0.106714 0.3 0.0 mg/100 g Blackberry Type 1 specific Rubus Cauliflower Type 1 specific Brassica oleracea var. botrytis 3715 Citrus Unknown generic Cloves Type 1 specific Syzygium aromaticum 219868 Evergreen blackberry Type 1 specific Rubus laciniatus Fats and oils Unknown generic Fruits Unknown generic Guava Type 1 specific Psidium guajava 120290 Herbs and Spices Unknown generic Milk and milk products Unknown generic Passion fruit Type 1 specific Passiflora edulis 78168 2.2 2.2 2.2 mg/100 g Pear Type 1 specific Pyrus communis 23211 Pineapple Type 1 specific Ananas comosus 4615 0.077 0.077 0.077 mg/100 g Pomes Unknown generic Prickly pear Type 1 specific Opuntia 106975 Red wine Type 2 539.1386 1704.4 0.45 mg/100 g Sweet cherry Type 1 specific Prunus avium 42229 White wine Type 2 0.0335 0.067 0.0 mg/100 g apple peel applepeel banana fruit fruity green pineapple sweet waxy