84368 <common-name>Heptyl benzoate</common-name> <description>Heptyl benzoate is an organic compound with the formula C14H20O2 and an average molecular weight of 220.31 g/mol. Heptyl benzoate belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. This compound is found in or released from one recorded source: food, food processing, and cookware (food contact materials). Recorded exposure routes include oral, inhalation, and touch. Regarding plastics, heptyl benzoate is present in polyethylene terephthalate and polyvinyl chloride, while results are inconclusive for polypropylene.</description> <cas>7155-12-6</cas> <pubchem-id>81591</pubchem-id> <chemical-formula>C14H20O2</chemical-formula> <weight>220.31</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">2026-04-04T19:55:45Z</created-at> <updated-at type="dateTime">2026-04-17T18:51:50Z</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>CCCCCCCOC(=O)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C14H20O2</moldb-formula> <moldb-inchi>InChI=1/C14H20O2/c1-2-3-4-5-9-12-16-14(15)13-10-7-6-8-11-13/h6-8,10-11H,2-5,9,12H2,1H3</moldb-inchi> <moldb-inchikey>UMFTYCUYCNMERS-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">220.312</moldb-average-mass> <moldb-mono-mass type="decimal">220.1463299</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp nil="true"/> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id nil="true"/> <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>CHEM080261</chemdb-id> <dsstox-id>DTXSID60221794</dsstox-id> <toxcast-id nil="true"/> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00044293</susdat-id> <iupac nil="true"/> <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">495</paper-count> <sync-id>CED0011142</sync-id> <structure-inchikey>UMFTYCUYCNMERS-UHFFFAOYSA-N</structure-inchikey> <structure-fingerprint>40000000000000000800000000000000050000000000000000000000000000000000002000000000000000000000004000000000000000000000000000000000000000000000000010002000000000020000000000100000000000000000000000020010000000000000000000000000000000000000000000000000000000000000040000000800000000000010000000000000100000000000040000000000000000000000000000000084000000000000008000000000000000000200000000000000000800000000000000000000000000000000002000200000000000000000000000000000040000000010400000000000000004000000000000000</structure-fingerprint> <structure-pattern-fingerprint>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</structure-pattern-fingerprint> <structure-pickle type="binary" encoding="base64">776t3gAAAAAQAAAAAwAAAAAAAAAQAAAAEAAAAIABBgBgAAAAAQMGAGAAAAAC AgYAYAAAAAICBgBgAAAAAgIGAGAAAAACAgYAYAAAAAICBgBgAAAAAgIIACgA AAADAgYAKAAAAAMECAAoAAAAAwIGQCgAAAADBAZAaAAAAAMDAQZAaAAAAAMD AQZAaAAAAAMDAQZAaAAAAAMDAQZAaAAAAAMDAQsAAQABAgACAwADBAAEBQAF BgAGBwAHCCAICSgCCAogCgtoDAsMaAwMDWgMDQ5oDA4PaAwPCmgMQgEAAAAG Cg8ODQwLFwQAAAAAAAAAFg== </structure-pickle> <structure-indexed-at type="dateTime">2026-09-19T04:29:37Z</structure-indexed-at> </compound>