1.0 2010-04-08 22:09:47 UTC 2020-09-17 15:31:14 UTC FDB011707 Hexyl hexanoate Hexyl hexanoate belongs to the class of organic compounds known as fatty acid esters. These are carboxylic ester derivatives of a fatty acid. Hexyl hexanoate is very hydrophobic, practically insoluble in water, and relatively neutral. Hexyl hexanoate has an apple peel, cut grass, and fresh taste. Hexyl hexanoate is found in highest concentration in passion fruits. Hexyl hexanoate has also been detected in milk and milk products, pomes, citrus, asian pears, and apples. This could make hexyl hexanoate a potential biomarker for the consumption of these foods. Capryl caproate FEMA 2572 Hexanoic acid, hexyl ester Hexyl caproate Hexyl hexanoate Hexyl hexoate Hexyl n-hexanoate N-Hexyl hexanoate N-Hexyl n-hexanoate C12H24O2 200.3178 200.177630012 hexyl hexanoate hexanoic acid, hexyl ester 6378-65-0 CCCCCCOC(=O)CCCCC InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3 NCDCLPBOMHPFCV-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 Liquid logp 4.71 ALOGPS logs -4.22 ALOGPS solubility 1.21e-02 g/l ALOGPS logp 4.17 ChemAxon pka_strongest_basic -7 ChemAxon iupac hexyl hexanoate ChemAxon average_mass 200.3178 ChemAxon mono_mass 200.177630012 ChemAxon smiles CCCCCCOC(=O)CCCCC ChemAxon formula C12H24O2 ChemAxon inchi InChI=1S/C12H24O2/c1-3-5-7-9-11-14-12(13)10-8-6-4-2/h3-11H2,1-2H3 ChemAxon inchikey NCDCLPBOMHPFCV-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 58.92 ChemAxon polarizability 25.67 ChemAxon rotatable_bond_count 10 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsIr 6182 Specdb::MsIr 6183 Specdb::NmrOneD 4516 Specdb::NmrOneD 4643 Specdb::CMs 3012 Specdb::CMs 28567 Specdb::CMs 101355 Specdb::CMs 135809 Specdb::CMs 143543 Specdb::MsMs 83349 Specdb::MsMs 83350 Specdb::MsMs 83351 Specdb::MsMs 144930 Specdb::MsMs 144931 Specdb::MsMs 144932 Specdb::MsMs 2781991 Specdb::MsMs 2781992 Specdb::MsMs 2781993 Specdb::MsMs 2927254 Specdb::MsMs 2927255 Specdb::MsMs 2927256 HMDB33619 #<Reference:0x000055ce31d480c8> Alcoholic beverages Unknown generic Apple Type 1 specific Malus pumila 283210 Asian pear Type 1 specific Pyrus pyrifolia 3767 Black tea Type 1 Citrus Unknown generic Fruits Unknown generic Green tea Type 1 Herbal tea Type 1 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 Pomes Unknown generic Red tea Type 1 Sweet cherry Type 1 specific Prunus avium 42229 Tea Type 1 specific Camellia sinensis 4442 apple peel applepeel cut grass fresh fruity herbal peach vegetable