1.0 2010-04-08 22:14:44 UTC 2025-11-19 02:27:30 UTC FDB020015 Octyl benzoate Octyl benzoate, also known as octyl benzoic acid, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Octyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Octyl benzoate is a balsam and fruity tasting compound found in lemon balm, which makes octyl benzoate a potential biomarker for the consumption of this food product. Benzoic acid octyl ester Benzoic acid, octyl ester N-octyl benzoate Octyl benzoate C15H22O2 234.334 234.161979948 octyl benzoate octyl benzoate 94-50-8 CCCCCCCCOC(=O)C1=CC=CC=C1 InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3 VECVSKFWRQYTAL-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 5.47 ALOGPS logs -5.27 ALOGPS solubility 1.27e-03 g/l ALOGPS logp 5.08 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac octyl benzoate ChemAxon average_mass 234.334 ChemAxon mono_mass 234.161979948 ChemAxon smiles CCCCCCCCOC(=O)C1=CC=CC=C1 ChemAxon formula C15H22O2 ChemAxon inchi InChI=1S/C15H22O2/c1-2-3-4-5-6-10-13-17-15(16)14-11-8-7-9-12-14/h7-9,11-12H,2-6,10,13H2,1H3 ChemAxon inchikey VECVSKFWRQYTAL-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 70.36 ChemAxon polarizability 28.45 ChemAxon rotatable_bond_count 9 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::MsMs 1242313 Specdb::MsMs 1242314 Specdb::MsMs 1242315 Specdb::MsMs 1357702 Specdb::MsMs 1357703 Specdb::MsMs 1357704 Specdb::MsMs 3606476 Specdb::MsMs 3606477 Specdb::MsMs 3606478 Specdb::MsMs 3606479 Specdb::MsMs 3606480 Specdb::MsMs 3606481 Lemon balm Type 1 specific Melissa officinalis 39338 balsam fruity