<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">4285</id>
  <title>T3D4231</title>
  <common-name>4-Vinylcyclohexene</common-name>
  <description>4-Vinylcyclohexene is an organic compound formed when 1,3-butadiene dimerizes in a Diels-Alder reaction. It is found in industrial processes involving 1,3-butadiene, including the manufacture of lauric acid. 4-Vinylcyclohexene is classified as a Group 2B carcinogen by the IARC.</description>
  <cas>100-40-3</cas>
  <pubchem-id>7499</pubchem-id>
  <chemical-formula>C8H12</chemical-formula>
  <weight>108.18</weight>
  <appearance>White powder.</appearance>
  <melting-point></melting-point>
  <boiling-point></boiling-point>
  <density nil="true"/>
  <solubility></solubility>
  <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>2B, possibly carcinogenic to humans. (L135)</carcinogenicity>
  <use-source>This is a toxic chemical found in cigarettes or generated by tobacco combustion.</use-source>
  <min-risk-level nil="true"/>
  <health-effects nil="true"/>
  <symptoms nil="true"/>
  <treatment nil="true"/>
  <created-at type="dateTime">2014-08-29T05:55:10Z</created-at>
  <updated-at type="dateTime">2026-04-16T20:45:23Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>4-Vinylcyclohexene</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C19310</kegg-compound-id>
  <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>C=CC1CCC=CC1</moldb-smiles>
  <moldb-formula>C8H12</moldb-formula>
  <moldb-inchi>InChI=1S/C8H12/c1-2-8-6-4-3-5-7-8/h2-4,8H,1,5-7H2</moldb-inchi>
  <moldb-inchikey>BBDKZWKEPDTENS-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">108.1809</moldb-average-mass>
  <moldb-mono-mass type="decimal">108.093900384</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Solid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id>CHEMBL1330194</chembl-id>
  <chemspider-id>7218</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></synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM003191</chemdb-id>
  <dsstox-id>DTXSID3021437</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00008744</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>0.0</moldb-polar-surface-area>
  <moldb-refractivity>37.9163</moldb-refractivity>
  <moldb-polarizability>13.523158423576035</moldb-polarizability>
  <moldb-rotatable-bond-count>1</moldb-rotatable-bond-count>
  <moldb-acceptor-count>0</moldb-acceptor-count>
  <moldb-donor-count>0</moldb-donor-count>
  <moldb-pka-strongest-acidic nil="true"/>
  <moldb-pka-strongest-basic nil="true"/>
  <moldb-physiological-charge>0</moldb-physiological-charge>
  <moldb-number-of-rings>1</moldb-number-of-rings>
  <moldb-alogps-logp>3.49</moldb-alogps-logp>
  <moldb-alogps-logs>-3.59</moldb-alogps-logs>
  <moldb-alogps-solubility>2.76e-02 g/l</moldb-alogps-solubility>
</compound>
