<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3503</id>
  <title>T3D3461</title>
  <common-name>3-Methyl-1-butene</common-name>
  <description>3-Methyl-1-butene is a hydrocarbon and one of the isomers of pentene. Pentenes are components of gasoline and are often produced as by-products of catalytic of thermal cracking of petroleum. (L1287)</description>
  <cas>563-45-1</cas>
  <pubchem-id>11239</pubchem-id>
  <chemical-formula>C5H10</chemical-formula>
  <weight>70.078250</weight>
  <appearance nil="true"/>
  <melting-point>-168.5°C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>0.13 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>Pentenes are components of gasoline and are often produced as by-products of catalytic of thermal cracking of petroleum. (L1287)</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">2009-07-30T17:58:29Z</created-at>
  <updated-at type="dateTime">2026-04-03T08:42:25Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia nil="true"/>
  <uniprot-id nil="true"/>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>77914</chebi-id>
  <biocyc-id></biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>3-Methyl-1-butene</stitch-id>
  <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>CC(C)C=C</moldb-smiles>
  <moldb-formula>C5H10</moldb-formula>
  <moldb-inchi>InChI=1S/C5H10/c1-4-5(2)3/h4-5H,1H2,2-3H3</moldb-inchi>
  <moldb-inchikey>YHQXBTXEYZIYOV-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">70.1329</moldb-average-mass>
  <moldb-mono-mass type="decimal">70.07825032</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>10765</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>CHEM002490</chemdb-id>
  <dsstox-id>DTXSID7060336</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00020842</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>0</moldb-polar-surface-area>
  <moldb-refractivity>24.7989</moldb-refractivity>
  <moldb-polarizability>9.321090773554001</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>0</moldb-number-of-rings>
  <moldb-alogps-logp>2.30</moldb-alogps-logp>
  <moldb-alogps-logs>-2.43</moldb-alogps-logs>
  <moldb-alogps-solubility>2.62e-01 g/l</moldb-alogps-solubility>
</compound>
