14599 <common-name>Benzoic acid, 2-hydroxy-, (3Z)-3-hexenyl ester</common-name> <description>Benzoic acid, 2-hydroxy-, (3Z)-3-hexenyl ester is an organic compound with the chemical formula C13H16O3 and an average molecular weight of 220.26 g/mol. Benzoic acid, 2-hydroxy-, (3Z)-3-hexenyl ester belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. Industrially, the compound is utilized as a fragrance as well as a flavouring and nutrient. It has been recorded in one source, specifically drinking water and water supply, where the recorded exposure route is oral.</description> <cas>65405-77-8</cas> <pubchem-id>5371102</pubchem-id> <chemical-formula>C13H16O3</chemical-formula> <weight>220.26</weight> <appearance nil="true"/> <melting-point nil="true"/> <boiling-point nil="true"/> <density nil="true"/> <solubility nil="true"/> <specific-gravity nil="true"/> <flash-point nil="true"/> <vapour-pressure nil="true"/> <route-of-exposure nil="true"/> <target nil="true"/> <mechanism-of-toxicity nil="true"/> <metabolism nil="true"/> <toxicity nil="true"/> <lethaldose nil="true"/> <carcinogenicity nil="true"/> <use-source nil="true"/> <min-risk-level nil="true"/> <health-effects nil="true"/> <symptoms nil="true"/> <treatment nil="true"/> <created-at type="dateTime">2016-05-19T04:13:28Z</created-at> <updated-at type="dateTime">2026-08-19T00:43:08Z</updated-at> <interacting-proteins nil="true"/> <wikipedia nil="true"/> <uniprot-id nil="true"/> <kegg-compound-id nil="true"/> <omim-id nil="true"/> <chebi-id nil="true"/> <biocyc-id nil="true"/> <ctd-id nil="true"/> <stitch-id nil="true"/> <drugbank-id nil="true"/> <pdb-id nil="true"/> <actor-id nil="true"/> <organism nil="true"/> <export type="boolean">true</export> <metabolizing-proteins nil="true"/> <transporting-proteins nil="true"/> <moldb-smiles>CC\C=C/CCOC(=O)C1=CC=CC=C1O</moldb-smiles> <moldb-formula>C13H16O3</moldb-formula> <moldb-inchi>InChI=1S/C13H16O3/c1-2-3-4-7-10-16-13(15)11-8-5-6-9-12(11)14/h3-6,8-9,14H,2,7,10H2,1H3/b4-3-</moldb-inchi> <moldb-inchikey>IEPWIPZLLIOZLU-ARJAWSKDSA-N</moldb-inchikey> <moldb-average-mass type="decimal">220.2643</moldb-average-mass> <moldb-mono-mass type="decimal">220.109944378</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.4</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4521722</chemspider-id> <structure-image-file-name nil="true"/> <structure-image-content-type nil="true"/> <structure-image-file-size type="integer" nil="true"/> <structure-image-updated-at type="dateTime" nil="true"/> <biodb-id nil="true"/> <synthesis-reference nil="true"/> <structure-image-caption nil="true"/> <chemdb-id>CHEM013494</chemdb-id> <dsstox-id>DTXSID8037750</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00075927</susdat-id> <iupac>[(Z)-hex-3-enyl] 2-hydroxybenzoate</iupac> <moldb-polar-surface-area>46.53</moldb-polar-surface-area> <moldb-refractivity>64.25640000000001</moldb-refractivity> <moldb-polarizability>24.321295279854603</moldb-polarizability> <moldb-rotatable-bond-count>6</moldb-rotatable-bond-count> <moldb-acceptor-count>2</moldb-acceptor-count> <moldb-donor-count>1</moldb-donor-count> <moldb-pka-strongest-acidic>9.719401359031588</moldb-pka-strongest-acidic> <moldb-pka-strongest-basic>-4.287633116932644</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>4.08</moldb-alogps-logp> <moldb-alogps-logs>-2.78</moldb-alogps-logs> <moldb-alogps-solubility>3.65e-01 g/l</moldb-alogps-solubility> <kingdom>Organic compounds</kingdom> <superklass>Benzenoids</superklass> <klass>Benzene and substituted derivatives</klass> <subklass>Benzoic acids and derivatives</subklass> <paper-count type="integer">0</paper-count> <sync-id>CED0074665</sync-id> <structure-inchikey>IEPWIPZLLIOZLU-ARJAWSKDSA-N</structure-inchikey> 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type="dateTime">2026-09-19T04:05:27Z</structure-indexed-at> </compound>