1.0 2010-04-08 22:06:22 UTC 2025-11-18 22:57:20 UTC FDB004741 (Z)-3-Hexenylbenzoate (z)-3-hexenylbenzoate is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid (z)-3-hexenylbenzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (z)-3-hexenylbenzoate can be found in safflower, which makes (z)-3-hexenylbenzoate a potential biomarker for the consumption of this food product. (E)-3-Hexenyl benzoate (E)-hex-3-enyl benzoate (Z)-3-Hexenyl benzoate 3-(Z)-Hexenyl benzoate 3-Hexen-1-ol, benzoate 3-Hexenyl benzoate Hex-3-enyl benzoate C13H16O2 204.269 204.115029755 (3E)-hex-3-en-1-yl benzoate (3E)-hex-3-en-1-yl benzoate 25152-85-6 [H]\C(CC)=C(\[H])CCOC(=O)C1=CC=CC=C1 InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3+ BCOXBEHFBZOJJZ-ONEGZZNKSA-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 4.01 ALOGPS logs -3.89 ALOGPS solubility 2.64e-02 g/l ALOGPS logp 3.83 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac (3E)-hex-3-en-1-yl benzoate ChemAxon average_mass 204.269 ChemAxon mono_mass 204.115029755 ChemAxon smiles [H]\C(CC)=C(\[H])CCOC(=O)C1=CC=CC=C1 ChemAxon formula C13H16O2 ChemAxon inchi InChI=1S/C13H16O2/c1-2-3-4-8-11-15-13(14)12-9-6-5-7-10-12/h3-7,9-10H,2,8,11H2,1H3/b4-3+ ChemAxon inchikey BCOXBEHFBZOJJZ-ONEGZZNKSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 62.28 ChemAxon polarizability 23.75 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 83709 Specdb::MsMs 83710 Specdb::MsMs 83711 Specdb::MsMs 145368 Specdb::MsMs 145369 Specdb::MsMs 145370 Specdb::MsMs 3600881 Specdb::MsMs 3600882 Specdb::MsMs 3600883 Specdb::MsMs 3600884 Specdb::MsMs 3600885 Specdb::MsMs 3600886 Safflower Type 1 specific Carthamus tinctorius 4222 0.0045 0.005 0.004 mg/100 g