Pentane (CHEM002457)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2009-07-30 17:58:13 UTC
Update Date2026-03-31 16:59:19 UTC
Accession NumberCHEM002457
Identification
Common NamePentane
ClassSmall Molecule
DescriptionPentane 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 (2). 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.
Contaminant Sources
  • Clean Air Act Chemicals
  • FooDB Chemicals
  • HMDB Contaminants - Feces
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • Sludge Chemicals
  • T3DB toxins
  • ToxCast & Tox21 Chemicals
Contaminant Type
  • Food Toxin
  • Gasoline Additive/Component
  • Household Toxin
  • Industrial/Workplace Toxin
  • Metabolite
  • Natural Compound
  • Organic Compound
  • Plant Toxin
  • Solvent
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
CH3-[CH2]3-CH3ChEBI
N-PentaneChEBI
PentanChEBI
R-601ChEBI
PentaneMeSH
Chemical FormulaC5H12
Average Molecular Mass72.149 g/mol
Monoisotopic Mass72.094 g/mol
CAS Registry Number109-66-0
IUPAC Namepentane
Traditional Namepentane
SMILESCCCCC
InChI IdentifierInChI=1S/C5H12/c1-3-5-4-2/h3-5H2,1-2H3
InChI KeyOFBQJSOFQDEBGM-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as alkanes. These are acyclic branched or unbranched hydrocarbons having the general formula CnH2n+2 , and therefore consisting entirely of hydrogen atoms and saturated carbon atoms.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassSaturated hydrocarbons
Sub ClassAlkanes
Direct ParentAlkanes
Alternative ParentsNot Available
Substituents
  • Acyclic alkane
  • Alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Biological Properties
StatusDetected and Not Quantified
OriginExogenous
Cellular Locations
  • Membrane
Biofluid LocationsNot Available
Tissue LocationsNot Available
PathwaysNot Available
Applications
Biological RolesNot Available
Chemical Roles
Physical Properties
StateLiquid
AppearanceColorless liquid.
Experimental Properties
PropertyValue
Melting Point-129°C
Boiling Point36.1°C (97°F)
Solubility0.038 mg/mL at 25°C
Predicted Properties
PropertyValueSource
Water Solubility0.21 g/LALOGPS
logP3.41ALOGPS
logP2.69ChemAxon
logS-2.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity24.81 m³·mol⁻¹ChemAxon
Polarizability10.27 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-0165dd3056ca8d4d0cb5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-9f4d0bc46cbebba40720Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-05fr-9000000000-cb388ccd32b4dda52ab6Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-0165dd3056ca8d4d0cb5Spectrum
GC-MSGC-MS Spectrum - EI-B (Non-derivatized)splash10-0006-9000000000-9f4d0bc46cbebba40720Spectrum
GC-MSGC-MS Spectrum - CI-B (Non-derivatized)splash10-05fr-9000000000-cb388ccd32b4dda52ab6Spectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-0096-9000000000-6e6ed27bdbe4c5c6a23dSpectrum
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, PositiveNot AvailableSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-b501e0856cab89e4e3abSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-d9b92b37a042ac5c5479Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0596-9000000000-ce740c984d3d4904ba6dSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-b2b45009e87bcf6fc9b0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00di-9000000000-3029bc7f4a7e9ac563e0Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-dad710f25814b449a52cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-00di-9000000000-6e73363b636fec5933cbSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-01b9-9000000000-88ae36fb47fad76dda72Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-00di-9000000000-d35ade13f5e64e28a27eSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-fbeae64eda05aa02d035Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-257ce7ee5d4d98efdb17Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4l-9000000000-2488085872f716562747Spectrum
MSMass Spectrum (Electron Ionization)splash10-0006-9000000000-3d049919e62aaa7d7da8Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureOral (6) ; inhalation (6) ; dermal (6)
Mechanism of ToxicityPentane is a central nervous system depressant. It affects the peripheral nervous system through demyelinization and axonal degeneration. (6)
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: 446 mg/kg (Intravenous, Mouse) (5) LC50: 364 g/m3 over 4 hours (Inhalation, Rat) (5)
Lethal DoseNot Available
Carcinogenicity (IARC Classification)Pentane is found in gasoline, which is possibly carcinogenic to humans (Group 2B). (3)
Uses/SourcesPentanes are components of some fuels, such as gasoline, and are also used as specialty solvents in the laboratory. (4)
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. (6, 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. (5, 6, 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)
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDHMDB0029603
FooDB IDFDB000768
Phenol Explorer IDNot Available
KNApSAcK IDC00053664
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDLNK
Wikipedia LinkPentane
Chemspider ID7712
ChEBI ID37830
PubChem Compound ID8003
Kegg Compound IDNot Available
YMDB IDYMDB16246
ECMDB IDECMDB23135
References
Synthesis Reference

Franz J. Broecker, Karl G. Baur, Rolf Platz, Joachim Stabenow, “Preparation of 2-methyl-pentane-2,4-diol.” U.S. Patent US4298766, issued March, 1970.

MSDSLink
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=14664856
2. https://www.ncbi.nlm.nih.gov/pubmed/?term=24284369
3. https://www.ncbi.nlm.nih.gov/pubmed/?term=24702114
4. Sobotka PA, Brottman MD, Weitz Z, Birnbaum AJ, Skosey JL, Zarling EJ: Elevated breath pentane in heart failure reduced by free radical scavenger. Free Radic Biol Med. 1993 Jun;14(6):643-7.
5. Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.