6723 <common-name>2-ETHYLHEXYL BENZOATE</common-name> <description>2-ETHYLHEXYL BENZOATE 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 C15H22O2 and an average molecular weight of 234.34 g/mol. In industrial applications, the compound serves several roles and uses. It is utilized as a solvent, a softener and conditioner, and a surfactant (surface active agent). Additionally, it functions as a film former, a non-aqueous wetting agent, and a flavouring and nutrient. Regarding its presence in materials, it is found in Polyvinyl Chloride and Polyethylene Terephthalate, while its presence in Polypropylene remains inconclusive. The compound has been identified in three recorded sources. These include drinking water within drinking water and water supply systems, indoor air within air, dust and atmospheric transport, and food contact materials within food, food processing and cookware. Recorded exposure routes for this substance include inhalation, oral ingestion, and touch.</description> <cas>5444-75-7</cas> <pubchem-id>94310</pubchem-id> <chemical-formula>C15H22O2</chemical-formula> <weight>234.33</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">2016-05-19T02:04:30Z</created-at> <updated-at type="dateTime">2026-05-14T19:08:33Z</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>DB11291</drugbank-id> <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>CCCCC(CC)COC(=O)C1=CC=CC=C1</moldb-smiles> <moldb-formula>C15H22O2</moldb-formula> <moldb-inchi>InChI=1S/C15H22O2/c1-3-5-9-13(4-2)12-17-15(16)14-10-7-6-8-11-14/h6-8,10-11,13H,3-5,9,12H2,1-2H3</moldb-inchi> <moldb-inchikey>UADWUILHKRXHMM-UHFFFAOYSA-N</moldb-inchikey> <moldb-average-mass type="decimal">234.339</moldb-average-mass> <moldb-mono-mass type="decimal">234.161979948</moldb-mono-mass> <origin nil="true"/> <state nil="true"/> <logp>5</logp> <hmdb-id nil="true"/> <chembl-id nil="true"/> <chemspider-id>85113</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>CHEM005618</chemdb-id> <dsstox-id>DTXSID4041654</dsstox-id> <toxcast-id>41654</toxcast-id> <stoff-ident-origin nil="true"/> <stoff-ident-id nil="true"/> <susdat-id>NS00005573</susdat-id> <iupac>2-ethylhexyl benzoate</iupac> <moldb-polar-surface-area>26.3</moldb-polar-surface-area> <moldb-refractivity>70.23150000000001</moldb-refractivity> <moldb-polarizability>28.28637343236437</moldb-polarizability> <moldb-rotatable-bond-count>8</moldb-rotatable-bond-count> <moldb-acceptor-count>1</moldb-acceptor-count> <moldb-donor-count>0</moldb-donor-count> <moldb-pka-strongest-acidic nil="true"/> <moldb-pka-strongest-basic>-6.891186882290056</moldb-pka-strongest-basic> <moldb-physiological-charge>0</moldb-physiological-charge> <moldb-number-of-rings>1</moldb-number-of-rings> <moldb-alogps-logp>5.03</moldb-alogps-logp> <moldb-alogps-logs>-5.06</moldb-alogps-logs> <moldb-alogps-solubility>2.06e-03 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">6</paper-count> <sync-id>CED0008645</sync-id> <structure-inchikey>UADWUILHKRXHMM-UHFFFAOYSA-N</structure-inchikey> 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type="dateTime">2026-09-19T04:02:30Z</structure-indexed-at> </compound>