You are using an unsupported browser. Please upgrade your browser to a newer version to get the best experience on Toxin, Toxin Target Database.
Record Information
Creation Date2009-07-30 17:58:14 UTC
Update Date2014-12-24 20:26:02 UTC
Accession NumberT3D3430
Common NameNeopentane
ClassSmall Molecule
DescriptionNeopentane 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. (5)
Compound Type
  • Gasoline Additive/Component
  • Industrial/Workplace Toxin
  • Organic Compound
  • Solvent
  • Synthetic Compound
Chemical Structure
Chemical FormulaC5H12
Average Molecular Mass72.149 g/mol
Monoisotopic Mass72.094 g/mol
CAS Registry Number463-82-1
IUPAC Name2,2-dimethylpropane
Traditional Nameneopentane
InChI IdentifierInChI=1S/C5H12/c1-5(2,3)4/h1-4H3
Chemical Taxonomy
Description belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentBranched alkanes
Alternative ParentsNot Available
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
AppearanceColorless liquid.
Experimental Properties
Melting Point-16.4°C
Boiling PointNot Available
Solubility0.0332 mg/mL at 25°C [YALKOWSKY,SH & HE,Y (2003)]
LogPNot Available
Predicted Properties
Water Solubility0.35 g/LALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity24.63 m³·mol⁻¹ChemAxon
Polarizability9.98 ųChemAxon
Number of Rings0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-cae6782a13dc82648496JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-9ff95a012a0cf9d59accJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-00di-9000000000-f9d0c03766c5996af08fJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-ad55f8a26d586dfe5dd3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-ad55f8a26d586dfe5dd3JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-c172f76625b1193e785aJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-0a6r-9000000000-0e59d94dbc9a59710b3aJSpectraViewer | MoNA
1D NMR1H NMR SpectrumNot AvailableJSpectraViewer
Toxicity Profile
Route of ExposureOral (3) ; inhalation (3) ; dermal (3)
Mechanism of ToxicityPentane is a central nervous system depressant. It affects the peripheral nervous system through demyelinization and axonal degeneration. (3)
MetabolismPentane 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. (1)
Toxicity ValuesLD50: 100 mg/kg (Intraperitoneal, Mouse) (2)
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Neopentane is found in gasoline, which is possibly carcinogenic to humans (Group 2B). (6)
Uses/SourcesPentanes are components of some fuels, such as gasoline, and are also used as specialty solvents in the laboratory. (5)
Minimum Risk LevelNot Available
Health EffectsPentane 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. (3, 1)
SymptomsPentane 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. (2, 3, 1)
TreatmentTreatment is mainly symptomatic and supportive. Gastric lavage, emesis, and the administration of activated charcoal should be avoided, as vomiting increases the risk of aspiration. (1)
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
PubChem Compound ID10041
ChEMBL IDNot Available
ChemSpider ID9646
KEGG IDNot Available
UniProt IDNot Available
ChEBI ID30358
CTD IDNot Available
Stitch IDNeopentane
PDB IDNot Available
ACToR IDNot Available
Wikipedia LinkNeopentane
Synthesis ReferenceNot Available
General References
  1. Gunther S, McMillan PJ, Wallace LJ, Muller S: Plasmodium falciparum possesses organelle-specific alpha-keto acid dehydrogenase complexes and lipoylation pathways. Biochem Soc Trans. 2005 Nov;33(Pt 5):977-80. [16246025 ]
  2. Lewis RJ (1996). Sax's Dangerous Properties of Industrial Materials. 9th ed. Volumes 1-3. New York, NY: Van Nostrand Reinhold.
  3. Bingham, E, Cohrssen, B, and Powell, CH (2001). Patty's Toxicology Volumes 1-9. 5th ed. New York, N.Y: John Wiley & Sons.
  4. MICROMEDEX Thomson Health Care (2002). USPDI - Drug Information for the Health Care Professional. 22nd ed. Volume 1. Englewood, CO: MICROMEDEX Thomson Health Care. Content Reviewed and Approved by the U.S. Pharmacopeial Convention, Inc.
  5. Wikipedia. Pentane. Last Updated 12 July 2009. [Link]
  6. International Agency for Research on Cancer (2014). IARC Monographs on the Evaluation of Carcinogenic Risks to Humans. [Link]
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available