2-Methyl-2-butene (CHEM002489)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2009-07-30 17:58:28 UTC
Update Date2026-03-26 20:23:34 UTC
Accession NumberCHEM002489
Identification
Common Name2-Methyl-2-butene
ClassSmall Molecule
Description2-Methyl-2-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. (5)
Contaminant Sources
  • HPV EPA Chemicals
  • OECD HPV Chemicals
  • STOFF IDENT Compounds
  • T3DB toxins
Contaminant Type
  • Gasoline Additive/Component
  • Industrial/Workplace Toxin
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDF3D-SDFPDBSMILESInChI View 3D Structure
Synonyms
ValueSource
(CH3)2C=chch3ChEBI
1,1,2-TrimethylethyleneChEBI
2-Methylbutene-2ChEBI
3-Methyl-2-buteneChEBI
AmyleneChEBI
beta-IsoamyleneChEBI
N-AmyleneChEBI
TrimethylethyleneChEBI
b-IsoamyleneGenerator
Β-isoamyleneGenerator
1,4-PolyisopreneMeSH
Poly(cis-1,4-isoprene)MeSH
Chemical FormulaC5H10
Average Molecular Mass70.133 g/mol
Monoisotopic Mass70.078 g/mol
CAS Registry Number513-35-9
IUPAC Name2-methylbut-2-ene
Traditional Name2-methyl-2-butene
SMILESCC=C(C)C
InChI IdentifierInChI=1S/C5H10/c1-4-5(2)3/h4H,1-3H3
InChI KeyBKOOMYPCSUNDGP-UHFFFAOYSA-N
Chemical Taxonomy
Description belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch.
KingdomOrganic compounds
Super ClassHydrocarbons
ClassUnsaturated hydrocarbons
Sub ClassBranched unsaturated hydrocarbons
Direct ParentBranched unsaturated hydrocarbons
Alternative Parents
Substituents
  • Branched unsaturated hydrocarbon
  • Unsaturated aliphatic hydrocarbon
  • Olefin
  • Alkene
  • Acyclic olefin
  • 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
ApplicationsNot Available
Biological RolesNot Available
Chemical RolesNot Available
Physical Properties
StateLiquid
AppearanceNot Available
Experimental Properties
PropertyValue
Melting Point-133.7°C
Boiling PointNot Available
Solubility0.193 mg/mL at 25°C [HINE,J & MOOKERJEE,PK (1975)]
Predicted Properties
PropertyValueSource
Water Solubility17.8 g/LALOGPS
logP2.7ALOGPS
logP2.12ChemAxon
logS-0.59ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count0ChemAxon
Refractivity25.6 m³·mol⁻¹ChemAxon
Polarizability9.43 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-00di-9000000000-a8fc0d43388b9fd7d394Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-00di-9000000000-6844b67b89d142be9565Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0a4i-9000000000-82eb2245b7e7a863346cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-9000000000-d597164017f934b5bad4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-014i-9000000000-b26ff999cc57713b3290Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0gb9-9000000000-ea430457473d2faaedf9Spectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-b38ceab0147baf44ca90Spectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureOral (4) ; inhalation (4) ; dermal (4)
Mechanism of ToxicityPetroleum distillates are central nervous system depressants and cause pulmonary damage. (2)
MetabolismVolatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (2)
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)2-Methyl-2-butene is found in gasoline, which is possibly carcinogenic to humans (Group 2B). (3)
Uses/SourcesPentenes are components of gasoline and are often produced as by-products of catalytic of thermal cracking of petroleum. (5)
Minimum Risk LevelNot Available
Health EffectsPetroleum 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. (2, 6)
SymptomsPetroleum 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. (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. (2)
Concentrations
Not Available
DrugBank IDNot Available
HMDB IDNot Available
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia Link2-Methyl-2-butene
Chemspider IDNot Available
ChEBI ID77916
PubChem Compound ID10553
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General References
1. https://www.ncbi.nlm.nih.gov/pubmed/?term=21524786