1.0 2010-04-08 22:09:47 UTC 2020-09-17 15:30:19 UTC FDB011708 Hexyl butyrate Butanoic acid-hexyl ester or hexyl butyrate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid consisting of 6 or more carbons. Hexyl butyrate is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. It is a clear, colorless liquid obtained by the formal condensation of hexanol with butyric acid. Hexyl butyrate has a sweet, slightly waxy, fruity, apple, and apple peel aroma, with a similar green/soapy taste. Hexyl butyrate occurs naturally in many fruits and has been detected, but not quantified in apples, yellow passion fruit, roman camomiles, pears, sweet cherries, and other fruits. This could make hexyl butyrate a potential biomarker for the consumption of these foods. Hexyl butyrate is one of the main volatile chemicals released by the Tarnished plant bugs, Lygus hesperus and Lygus lineolaris when they are attacked or disturbed ( PMID: 12775153). 1-Hexyl butyrate Butanoic acid, hexyl ester Butyric acid, hexyl ester Hexyl butanoate Hexyl butyrate N-hexyl butanoate n-Hexyl butyrate N-hexyl n-butanoate N-hexyl n-butyrate C10H20O2 172.2646 172.146329884 hexyl butanoate butanoic acid, hexyl ester 2639-63-6 CCCCCCOC(=O)CCC InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3 XAPCMTMQBXLDBB-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 fatty acid ester logp 3.83 ALOGPS logs -3.21 ALOGPS solubility 1.07e-01 g/l ALOGPS melting_point Mp -78° logp 3.28 ChemAxon pka_strongest_basic -7 ChemAxon iupac hexyl butanoate ChemAxon average_mass 172.2646 ChemAxon mono_mass 172.146329884 ChemAxon smiles CCCCCCOC(=O)CCC ChemAxon formula C10H20O2 ChemAxon inchi InChI=1S/C10H20O2/c1-3-5-6-7-9-12-10(11)8-4-2/h3-9H2,1-2H3 ChemAxon inchikey XAPCMTMQBXLDBB-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 49.72 ChemAxon polarizability 21.52 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 22805 Specdb::CMs 28364 Specdb::CMs 101356 Specdb::CMs 154316 Specdb::MsMs 42729 Specdb::MsMs 42730 Specdb::MsMs 42731 Specdb::MsMs 128073 Specdb::MsMs 128074 Specdb::MsMs 128075 Specdb::MsMs 2413270 Specdb::MsMs 2413271 Specdb::MsMs 2413272 Specdb::MsMs 2552321 Specdb::MsMs 2552322 Specdb::MsMs 2552323 Specdb::MsIr 6184 Specdb::MsIr 6185 HMDB33620 #<Reference:0x00007f093c1087a8> Apple Type 1 specific Malus pumila 283210 Asian pear Type 1 specific Pyrus pyrifolia 3767 Black tea Type 1 Fruits Unknown generic Green tea Type 1 Herbal tea Type 1 Passion fruit Type 1 specific Passiflora edulis 78168 0.45 0.45 0.45 mg/100 g Pear Type 1 specific Pyrus communis 23211 Red tea Type 1 Roman camomile Type 1 specific Chamaemelum nobile 99037 Sweet cherry Type 1 specific Prunus avium 42229 Tea Type 1 specific Camellia sinensis 4442 apple apple peel applepeel fruity green soapy sweet waxy Name 936 A substance, extract, or preparation for diffusing or imparting an agreeable or attractive smell.