<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3482</id>
  <title>T3D3440</title>
  <common-name>Octane</common-name>
  <description>Octane is an alkane with the chemical formula C8H18. It has 18 isomers. One of the isomers, 2,2,4-trimethylpentane or isooctane, is of major importance, as it has been selected as the 100 point on the octane rating scale, with n-heptane as the zero point. Octane ratings are ratings used to represent the anti-knock performance of petroleum-based fuels (octane is less likely to prematurely combust under pressure than heptane), given as the percentage of 2,2,4-trimethylpentane in an 2,2,4-trimethylpentane / n-heptane mixture that would have the same performance. It is an important constituent of gasoline.</description>
  <cas>111-65-9</cas>
  <pubchem-id>356</pubchem-id>
  <chemical-formula>C8H18</chemical-formula>
  <weight>114.140850</weight>
  <appearance>Colorless liquid.</appearance>
  <melting-point>-56.8°C</melting-point>
  <boiling-point>125.6°C (258.1°F)</boiling-point>
  <density nil="true"/>
  <solubility>0.00066 mg/mL at 25°C [YALKOWSKY,SH &amp; DANNENFELSER,RM (1992)]</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 nil="true"/>
  <lethaldose nil="true"/>
  <carcinogenicity>No indication of carcinogenicity to humans (not listed by IARC).</carcinogenicity>
  <use-source>Octanes may be found in gasoline. (L1296)</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">2009-07-30T17:58:18Z</created-at>
  <updated-at type="dateTime">2026-03-27T00:48:36Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/Octane</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id>C01387</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>17590</chebi-id>
  <biocyc-id>CPD-148</biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>n-Octane</stitch-id>
  <drugbank-id>DB02440</drugbank-id>
  <pdb-id>OCT</pdb-id>
  <actor-id>3555</actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCCCCCC</moldb-smiles>
  <moldb-formula>C8H18</moldb-formula>
  <moldb-inchi>InChI=1S/C8H18/c1-3-5-7-8-6-4-2/h3-8H2,1-2H3</moldb-inchi>
  <moldb-inchikey>TVMXDCGIABBOFY-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">114.2285</moldb-average-mass>
  <moldb-mono-mass type="decimal">114.140850576</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp>5.18</logp>
  <hmdb-id>HMDB01485</hmdb-id>
  <chembl-id>CHEMBL134886</chembl-id>
  <chemspider-id>349</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>CHEM002469</chemdb-id>
  <dsstox-id>DTXSID0026882</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00006444</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>0.0</moldb-polar-surface-area>
  <moldb-refractivity>38.6102</moldb-refractivity>
  <moldb-polarizability>16.415301047796447</moldb-polarizability>
  <moldb-rotatable-bond-count>5</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>0</moldb-number-of-rings>
  <moldb-alogps-logp>4.73</moldb-alogps-logp>
  <moldb-alogps-logs>-4.53</moldb-alogps-logs>
  <moldb-alogps-solubility>3.37e-03 g/l</moldb-alogps-solubility>
</compound>
