<?xml version="1.0" encoding="UTF-8"?>
<compound>
  <id type="integer">3472</id>
  <title>T3D3430</title>
  <common-name>Neopentane</common-name>
  <description>Neopentane is a hydrocarbon and one of three isomers of pentane. Pentanes are components of some fuels, such as gasoline, and are also used as specialty solvents in the laboratory. (L1287)</description>
  <cas>463-82-1</cas>
  <pubchem-id>10041</pubchem-id>
  <chemical-formula>C5H12</chemical-formula>
  <weight>72.093900</weight>
  <appearance>Colorless liquid.</appearance>
  <melting-point>-16.4°C</melting-point>
  <boiling-point nil="true"/>
  <density nil="true"/>
  <solubility>0.0332 mg/mL at 25°C [YALKOWSKY,SH &amp; HE,Y (2003)]</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: 100 mg/kg (Intraperitoneal, Mouse) (T14)</toxicity>
  <lethaldose nil="true"/>
  <carcinogenicity>Neopentane 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 nil="true"/>
  <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">2009-07-30T17:58:14Z</created-at>
  <updated-at type="dateTime">2026-04-03T07:05:45Z</updated-at>
  <interacting-proteins nil="true"/>
  <wikipedia>http://en.wikipedia.org/wiki/Neopentane</wikipedia>
  <uniprot-id nil="true"/>
  <kegg-compound-id></kegg-compound-id>
  <omim-id></omim-id>
  <chebi-id>30358</chebi-id>
  <biocyc-id>BETA-AMINOPROPIONITRILE</biocyc-id>
  <ctd-id nil="true"/>
  <stitch-id>Neopentane</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>C5H12</moldb-formula>
  <moldb-inchi>InChI=1S/C5H12/c1-5(2,3)4/h1-4H3</moldb-inchi>
  <moldb-inchikey>CRSOQBOWXPBRES-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 nil="true"/>
  <hmdb-id nil="true"/>
  <chembl-id nil="true"/>
  <chemspider-id>9646</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>CHEM002459</chemdb-id>
  <dsstox-id>DTXSID6029179</dsstox-id>
  <toxcast-id nil="true"/>
  <stoff-ident-origin nil="true"/>
  <stoff-ident-id nil="true"/>
  <susdat-id nil="true"/>
  <iupac>2,2-dimethylpropane</iupac>
</compound>
