1.0 2010-04-08 22:12:41 UTC 2019-11-26 03:13:51 UTC FDB016842 Hexyl phenylacetate Flavouring ingredient. Hexyl phenylacetate is found in tea. Acetic acid, phenyl-, hexyl ester Benzeneacetic acid, hexyl ester FEMA 3457 Hexyl alpha-toluate Hexyl benzeneacetate Hexyl phenylacetate N-hexyl phenylacetate Phenylacetic acid hexyl ester C14H20O2 220.3074 220.146329884 hexyl 2-phenylacetate hexyl 2-phenylacetate 5421-17-0 CCCCCCOC(=O)CC1=CC=CC=C1 InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3 MTAHGWGAEGVCLS-UHFFFAOYSA-N belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. Benzene and substituted derivatives Organic compounds Benzenoids Benzene and substituted derivatives Aromatic homomonocyclic compounds Carbonyl compounds Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Aromatic homomonocyclic compound Carbonyl group Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Organic oxide Organic oxygen compound Organooxygen compound logp 4.68 ALOGPS logs -4.63 ALOGPS solubility 5.19e-03 g/l ALOGPS logp 3.97 ChemAxon pka_strongest_basic -7.1 ChemAxon iupac hexyl 2-phenylacetate ChemAxon average_mass 220.3074 ChemAxon mono_mass 220.146329884 ChemAxon smiles CCCCCCOC(=O)CC1=CC=CC=C1 ChemAxon formula C14H20O2 ChemAxon inchi InChI=1S/C14H20O2/c1-2-3-4-8-11-16-14(15)12-13-9-6-5-7-10-13/h5-7,9-10H,2-4,8,11-12H2,1H3 ChemAxon inchikey MTAHGWGAEGVCLS-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 65.21 ChemAxon polarizability 26.31 ChemAxon rotatable_bond_count 8 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 20223 Specdb::CMs 29137 Specdb::CMs 101886 Specdb::CMs 165493 Specdb::MsMs 62718 Specdb::MsMs 62719 Specdb::MsMs 62720 Specdb::MsMs 119505 Specdb::MsMs 119506 Specdb::MsMs 119507 Specdb::MsMs 2720277 Specdb::MsMs 2720278 Specdb::MsMs 2720279 Specdb::MsMs 2957805 Specdb::MsMs 2957806 Specdb::MsMs 2957807 HMDB37714 #<Reference:0x000055ce335a28a8> Black tea Type 1 Green tea Type 1 Herbal tea Type 1 Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442 foliage fruity green rose sweet waxy wine