1.0 2010-04-08 22:14:46 UTC 2025-11-19 02:27:47 UTC FDB020051 Pentyl benzoate Pentyl benzoate, also known as pentyl benzoic acid, is a member of the class of compounds known as benzoic acid esters. Benzoic acid esters are ester derivatives of benzoic acid. Pentyl benzoate is practically insoluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). Pentyl benzoate is an amber, balsam, and floral tasting compound found in sunflower, which makes pentyl benzoate a potential biomarker for the consumption of this food product. Amyl benzoate Benzoic acid, amyl ester Benzoic acid, pentyl ester N-amyl benzoate N-pentyl benzoate Pentyl benzoate C12H16O2 192.2542 192.115029756 pentyl benzoate pentyl benzoate 2049-96-9 CCCCCOC(=O)C1=CC=CC=C1 InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3 QKNZNUNCDJZTCH-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 4.09 ALOGPS logs -3.80 ALOGPS solubility 3.05e-02 g/l ALOGPS logp 3.75 ChemAxon pka_strongest_basic -6.9 ChemAxon iupac pentyl benzoate ChemAxon average_mass 192.2542 ChemAxon mono_mass 192.115029756 ChemAxon smiles CCCCCOC(=O)C1=CC=CC=C1 ChemAxon formula C12H16O2 ChemAxon inchi InChI=1S/C12H16O2/c1-2-3-7-10-14-12(13)11-8-5-4-6-9-11/h4-6,8-9H,2-3,7,10H2,1H3 ChemAxon inchikey QKNZNUNCDJZTCH-UHFFFAOYSA-N ChemAxon polar_surface_area 26.3 ChemAxon refractivity 56.56 ChemAxon polarizability 22.52 ChemAxon rotatable_bond_count 6 ChemAxon acceptor_count 1 ChemAxon donor_count 0 ChemAxon physiological_charge 0 ChemAxon formal_charge 0 ChemAxon Specdb::NmrOneD 3856 Specdb::NmrOneD 4122 Specdb::EiMs 1529 Specdb::MsMs 1238968 Specdb::MsMs 1238969 Specdb::MsMs 1238970 Specdb::MsMs 1354402 Specdb::MsMs 1354403 Specdb::MsMs 1354404 Specdb::MsMs 3606482 Specdb::MsMs 3606483 Specdb::MsMs 3606484 Specdb::MsMs 3606485 Specdb::MsMs 3606486 Specdb::MsMs 3606487 Sunflower Type 1 specific Helianthus annuus 4232 amber balsam floral green musky