<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3470</id>
  <title>T3D3428</title>
  <common-name>Pentane</common-name>
  <description>Pentane is found in alcoholic beverages. Pentane is present in hop oil.Pentane is any or one of the organic compounds with the formula C5H12. This alkane is a component of some fuels and is employed as a specialty solvent in the laboratory. Its properties are very similar to those of butane and hexane. It exists in three structural isomers, the branched isomers are called isopentane and neopentane. Pentane is one of the primary blowing agents used in the production of polystyrene foam.Pentane has been shown to exhibit radical scavenger function (A7839).Pentane belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.</description>
  <cas>109-66-0</cas>
  <pubchem-id>8003</pubchem-id>
  <chemical-formula>C5H12</chemical-formula>
  <weight>72.093900</weight>
  <appearance>Colorless liquid.</appearance>
  <melting-point>-129°C</melting-point>
  <boiling-point>36.1°C (97°F)</boiling-point>
  <density nil="true"/>
  <solubility>0.038 mg/mL at 25°C</solubility>
  <specific-gravity nil="true"/>
  <flash-point nil="true"/>
  <vapour-pressure nil="true"/>
  <route-of-exposure>Oral (T29) ; inhalation (T29) ; dermal  (T29)</route-of-exposure>
  <target nil="true"/>
  <mechanism-of-toxicity>Pentane is a central nervous system depressant. It affects the peripheral nervous system through demyelinization and axonal degeneration. (T29)</mechanism-of-toxicity>
  <metabolism>Pentane is absorbed following inhalation and ingestion, and to a small extent from dermal exposure. Once in the body it distributes to the tissues and blood, with the highest concentration in the adipose tissue. Pentane is metabolized by the cytochrome P-450 system. The main metabolite is 2-pentanol, followed by 3-pentanol, and 2-pentanone. These intermediates are further metabolized to glucuronic acid conjugates or oxidized to ketone products, which are excreted in the urine and expired air. (A600)</metabolism>
  <toxicity>LD50: 446 mg/kg (Intravenous, Mouse) (T14)

LC50: 364 g/m3 over 4 hours (Inhalation, Rat) (T14)</toxicity>
  <lethaldose></lethaldose>
  <carcinogenicity>Pentane is found in gasoline, which is possibly carcinogenic to humans (Group 2B). (L135)</carcinogenicity>
  <use-source>Pentanes are components of some fuels, such as gasoline, and are also used as specialty solvents in the laboratory. (L1287)</use-source>
  <min-risk-level></min-risk-level>
  <health-effects>Pentane is a central nervous system depressant and can cause loss of consciousness and coma at high doses. Ingestion may cause pulmonary toxicity due to pentane aspiration, including chemical pneumonitis, acute lung injury, and hemorrhage. Cardiovascular effects may include ventricular dysrhythmias and sudden death. (T29, A600)</health-effects>
  <symptoms>Pentane is a central nervous system depressant and can cause anorexia, euphoria, dizziness, headache, depression, confusion, inability to concentrate, anoxia, narcosis, and loss of consciousness and coma at high concentrations. Contact with the skin results in cause drying, erythema, hyperpigmentation, hyperemia, dermatitis, burning pain, and blisters.  (T14, T29, A600)</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">2009-07-30T17:58:13Z</created-at>
  <updated-at type="dateTime">2026-03-31T16:59:19Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/Pentane</wikipedia>
  <uniprot-id></uniprot-id>
  <kegg-compound-id>C00489</kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>37830</chebi-id>
  <biocyc-id>CPD-285</biocyc-id>
  <ctd-id></ctd-id>
  <stitch-id>n-Pentane</stitch-id>
  <drugbank-id>DB03119</drugbank-id>
  <pdb-id>LNK</pdb-id>
  <actor-id>3520</actor-id>
  <organism nil="true"/>
  <export type="boolean">true</export>
  <metabolizing-proteins nil="true"/>
  <transporting-proteins nil="true"/>
  <moldb-smiles>CCCCC</moldb-smiles>
  <moldb-formula>C5H12</moldb-formula>
  <moldb-inchi>InChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3</moldb-inchi>
  <moldb-inchikey>OFBQJSOFQDEBGM-UHFFFAOYSA-N</moldb-inchikey>
  <moldb-average-mass type="decimal">72.1488</moldb-average-mass>
  <moldb-mono-mass type="decimal">72.093900384</moldb-mono-mass>
  <origin>Exogenous</origin>
  <state>Liquid</state>
  <logp>3.39</logp>
  <hmdb-id>HMDB29603</hmdb-id>
  <chembl-id>CHEMBL16102</chembl-id>
  <chemspider-id>7712</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>&lt;p&gt;Franz J. Broecker, Karl G. Baur, Rolf Platz, Joachim Stabenow, &amp;#8220;Preparation of 2-methyl-pentane-2,4-diol.&amp;#8221; U.S. Patent US4298766, issued March, 1970.&lt;/p&gt;</synthesis-reference>
  <structure-image-caption nil="true"/>
  <chemdb-id>CHEM002457</chemdb-id>
  <dsstox-id>DTXSID2025846</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id>NS00008602</susdat-id>
  <iupac nil="true"/>
  <moldb-polar-surface-area>0.0</moldb-polar-surface-area>
  <moldb-refractivity>24.8072</moldb-refractivity>
  <moldb-polarizability>10.266676947682711</moldb-polarizability>
  <moldb-rotatable-bond-count>2</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>3.41</moldb-alogps-logp>
  <moldb-alogps-logs>-2.54</moldb-alogps-logs>
  <moldb-alogps-solubility>2.10e-01 g/l</moldb-alogps-solubility>
</compound>
