<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3510</id>
  <title>T3D3468</title>
  <common-name>Isopropylbenzene</common-name>
  <description>Isopropylbenzene is found in ceylan cinnamon. Isopropylbenzene is a trace constituent of ginger oil (Zingiber officinale) Cumene is the common name for isopropylbenzene, an organic compound that is an aromatic hydrocarbon. It is a constituent of crude oil and refined fuels. It is a flammable colorless liquid that has a boiling point of 152 C. Nearly all the cumene that is produced as a pure compound on an industrial scale is converted to cumene hydroperoxide, which is an intermediate in the synthesis of other industrially important chemicals such as phenol and acetone.Isopropylbenzene has been shown to exhibit catabolic function (A7843).</description>
  <cas>98-82-8</cas>
  <pubchem-id>7406</pubchem-id>
  <chemical-formula>C9H12</chemical-formula>
  <weight>120.093900</weight>
  <appearance>Colorless liquid. </appearance>
  <melting-point>-96.9°C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>0.0613 mg/mL at 25°C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Oral (L400) ; inhalation (L400) ; dermal  (L400)</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>Petroleum distillates are central nervous system depressants and cause pulmonary damage. (A600)</mechanism-of-toxicity>
  <metabolism>Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (A600)</metabolism>
  <toxicity>LD50: 1400 mg/kg (Oral, Rat) (T14)
LC50: 24 700 mg/m3 over 2 hours (Inhalation, Mouse) (T14)</toxicity>
  <lethaldose nil="true"/>
  <carcinogenicity>2B, possibly carcinogenic to humans. (L135)</carcinogenicity>
  <use-source>Isopropylbenzene is a component of gasoline. Nearly all the cumene that is produced as a pure compound on an industrial scale is converted to cumene hydroperoxide, which is an intermediate in the synthesis of other industrially important chemicals such as phenol and acetone. (L1300)</use-source>
  <min-risk-level nil="true"/>
  <health-effects>Petroleum distillates are aspiration hazards and may cause pulmonary damage, central nervous system depression, and cardiac effects such as cardiac arrhythmias. They may also affect the blood, immune system, liver, and kidney. (A600, L1297)</health-effects>
  <symptoms>Petroleum distillate poisoning may cause nausea, vomiting, cough, pulmonary irritation progressing to pulmonary edema, bloody sputum, and bronchial pneumonia. At high amounts, central nervous system depression may also occur, with symptoms such as weakness, dizziness, slow and shallow respiration, unconsciousness, and convulsions. Petroleum distillates are also irritating to the skin. (A594)</symptoms>
  <treatment>Treatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. (A600)</treatment>
  <created-at type="dateTime">2009-07-30T17:58:32Z</created-at>
  <updated-at type="dateTime">2014-12-24T20:26:06Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/Isopropylbenzene</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C14396</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>34656</chebi-id>
  <biocyc-id>CPD-1125</biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>Isopropylbenzene</stitch-id>
  <drugbank-id nil="true"/>
  <pdb-id nil="true"/>
  <actor-id>1773</actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CC(C)C1=CC=CC=C1</moldb-smiles>
  <moldb-formula>C9H12</moldb-formula>
  <moldb-inchi>InChI=1S/C9H12/c1-8(2)9-6-4-3-5-7-9/h3-8H,1-2H3</moldb-inchi>
  <moldb-inchikey>InChIKey=RWGFKTVRMDUZSP-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">120.1916</moldb-average-mass>
  <moldb-mono-mass type="decimal">120.093900384</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp>3.66</logp>
  <hmdb-id>HMDB34029</hmdb-id>
  <chembl-id>CHEMBL1398949</chembl-id>
  <chemspider-id>7128</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"/>
</compound>
