1.0 2010-04-08 22:14:50 UTC 2019-11-26 03:18:34 UTC FDB020164 Hexyl benzoate Present in fruits of apricot, lingonberry, cowberry, feijoa, peach, sapodilla and other fruitsand is) also present in Parmesan cheese, butter and black tea. Flavouring ingredient. Hexyl benzoate is found in tea, milk and milk products, and fruits. 1-Hexyl benzoate 2-Ethylhexyl-4-hydroxybenzoate Benzoic acid n-hexyl ester Benzoic acid, hexyl ester FEMA 3691 Hexyl benzoate Hexylbenzoate Hexylester kyseliny benzoove N-hexyl benzoate N-hexylbenzoate C13H18O2 206.2808 206.13067982 hexyl benzoate benzoic acid, hexyl ester 6789-88-4 CCCCCCOC(=O)C1=CC=CC=C1 InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3 UUGLJVMIFJNVFH-UHFFFAOYSA-N belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid. Benzoic acid esters Organic compounds Benzenoids Benzene and substituted derivatives Benzoic acids and derivatives Aromatic homomonocyclic compounds Benzoyl derivatives Carboxylic acid esters Hydrocarbon derivatives Monocarboxylic acids and derivatives Organic oxides Organooxygen compounds Aromatic homomonocyclic compound Benzoate ester Benzoyl Carboxylic acid derivative Carboxylic acid ester Hydrocarbon derivative Monocarboxylic acid or derivatives Organic oxide Organic oxygen compound Organooxygen compound logp 4.51 ALOGPS logs -4.32 ALOGPS solubility 9.87e-03 g/l ALOGPS logp 4.19 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac hexyl benzoate ChemAxon average_mass 206.2808 ChemAxon mono_mass 206.13067982 ChemAxon smiles CCCCCCOC(=O)C1=CC=CC=C1 ChemAxon formula C13H18O2 ChemAxon inchi InChI=1S/C13H18O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h5-7,9-10H,2-4,8,11H2,1H3 ChemAxon inchikey UUGLJVMIFJNVFH-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 61.16 ChemAxon polarizability 24.66 ChemAxon rotatable_bond_count 7 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::CMs 24472 Specdb::CMs 27037 Specdb::CMs 27160 Specdb::CMs 27414 Specdb::CMs 28093 Specdb::CMs 28134 Specdb::CMs 29126 Specdb::CMs 29623 Specdb::CMs 102137 Specdb::CMs 102138 Specdb::CMs 102139 Specdb::CMs 102140 Specdb::CMs 102141 Specdb::CMs 102142 Specdb::CMs 102143 Specdb::CMs 134372 Specdb::CMs 142106 Specdb::MsIr 8959 Specdb::MsIr 8960 Specdb::MsMs 45561 Specdb::MsMs 45562 Specdb::MsMs 45563 Specdb::MsMs 115488 Specdb::MsMs 115489 Specdb::MsMs 115490 Specdb::MsMs 2679319 Specdb::MsMs 2679320 Specdb::MsMs 2679321 Specdb::MsMs 3026127 Specdb::MsMs 3026128 Specdb::MsMs 3026129 HMDB40431 #<Reference:0x000055ce31fec360> Black tea Type 1 Fruits Unknown generic Green tea Type 1 Herbal tea Type 1 Milk and milk products Unknown generic Red tea Type 1 Tea Type 1 specific Camellia sinensis 4442 balsam clean fresh sappy woody