77665 <common-name>Benzoic acid, 2-hydroxy-, 3-methyl-3-pentenyl ester</common-name> <description>Benzoic acid, 2-hydroxy-, 3-methyl-3-pentenyl ester belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This benzenoid compound has the chemical formula C13H16O3 and an average molecular weight of 220.27 g/mol.</description> <cas nil="true"/> <pubchem-id>103382</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">2026-04-04T10:16:02Z</created-at> <updated-at type="dateTime">2026-08-28T00:51:45Z</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=C(O)C=CC=C1</moldb-smiles> <moldb-formula>C13H16O3</moldb-formula> <moldb-inchi>InChI=1S/C13H16O3/c1-3-10(2)8-9-16-13(15)11-6-4-5-7-12(11)14/h3-7,14H,8-9H2,1-2H3/b10-3+</moldb-inchi> <moldb-inchikey>DUVODKYLTOFNJW-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">220.268</moldb-average-mass> <moldb-mono-mass type="decimal">220.109944</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>4.5</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>4941584</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>CHEM073558</chemdb-id> <dsstox-id>DTXSID5070315</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00035875</susdat-id> <iupac>3-methylpent-3-enyl 2-hydroxybenzoate</iupac> <moldb-polar-surface-area nil="true"/> <moldb-refractivity nil="true"/> <moldb-polarizability nil="true"/> <moldb-rotatable-bond-count nil="true"/> <moldb-acceptor-count nil="true"/> <moldb-donor-count nil="true"/> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic nil="true"/> <moldb-physiological-charge nil="true"/> <moldb-number-of-rings nil="true"/> <moldb-alogps-logp nil="true"/> <moldb-alogps-logs nil="true"/> <moldb-alogps-solubility nil="true"/> <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>CED0117197</sync-id> <structure-inchikey>DUVODKYLTOFNJW-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000800000000000000050000000000000000000000000000000000000000000000000000000000800000000000001000000000000000000000000000000000000000000000000000020000000000310000000000000000000000000010000000008000000000000000000000000000000000000200000400000000040000000800000000000000000000000000100104000000000000000000000000000000000000000080000000000000001000000000000000000000000000008000000802100000000000000004000000000200000000200000000000000000001000000000040000000000400000000000000000100000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAQAAAAEAAAAIABBgBgAAAAAQMGAGgAAAAD AwEGACgAAAADBAYAYAAAAAEDBgBgAAAAAgIGAGAAAAACAggAKAAAAAMCBgAo AAAAAwQIACgAAAADAgZAKAAAAAMEBkAoAAAAAwQIAGgAAAADAQEGQGgAAAAD AwEGQGgAAAADAwEGQGgAAAADAwEGQGgAAAADAwELAAEAAQIIAgIDAAIEAAQF AAUGAAYHIAcIKAIHCSAJCmgMCgsgCgxoDAwNaAwNDmgMDg9oDA8JaAxCAQAA AAYJDw4NDAoXBAAAAAAAAAAW </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:25:19Z</structure-indexed-at> </compound>