2,2,3-Trimethylbutane (CHEM002468)

IdentificationTaxonomyBiological PropertiesPhysical PropertiesToxicity ProfileSpectraConcentrationsLinksReferencesXML
Record Information
Version1.0
Creation Date2009-07-30 17:58:18 UTC
Update Date2026-04-04 01:51:03 UTC
Accession NumberCHEM002468
Identification
Common Name2,2,3-Trimethylbutane
ClassSmall Molecule
Description2,2,3-Trimethylbutane is a hydrocarbon and one of the isomers of heptane. Heptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (4)
Contaminant Sources
  • T3DB toxins
Contaminant Type
  • Gasoline Additive/Component
  • Industrial/Workplace Toxin
  • Organic Compound
  • Solvent
  • Synthetic Compound
Chemical Structure
Thumb
MOLSDFPDBSMILESInChI
SynonymsNot Available
Chemical FormulaC7H16
Average Molecular Mass100.202 g/mol
Monoisotopic Mass100.125 g/mol
CAS Registry Number464-06-2
IUPAC Name2,2,3-trimethylbutane
Traditional Nametriptane
SMILESCC(C)C(C)(C)C
InChI IdentifierInChI=1S/C7H16/c1-6(2)7(3,4)5/h6H,1-5H3
InChI KeyZISSAWUMDACLOM-UHFFFAOYSA-N
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
Substituents
  • Branched alkane
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
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
AppearanceColorless liquid.
Experimental Properties
PropertyValue
Melting Point-25°C
Boiling PointNot Available
SolubilityNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.033 g/LALOGPS
logP4.01ALOGPS
logP3.12ChemAxon
logS-3.5ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count1ChemAxon
Refractivity33.78 m³·mol⁻¹ChemAxon
Polarizability13.65 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted GC-MSPredicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positivesplash10-052f-9000000000-653a01a3240c012c6139Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0udi-0900000000-9409e4b2c665ee4824e8Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-0udi-4900000000-a7d5ba96c3b7d625fce4Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0f79-9400000000-3df6f17ab8d5e934189cSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-0002-9000000000-f2f57124cb3928de60fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-0002-9000000000-f2f57124cb3928de60fcSpectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-000t-9000000000-d5e1ac5f1650445cdcaeSpectrum
MSMass Spectrum (Electron Ionization)splash10-0a4l-9000000000-519bb2ce7a020ea02eceSpectrum
1D NMR1H NMR SpectrumNot AvailableSpectrum
1D NMR13C NMR SpectrumNot AvailableSpectrum
Toxicity Profile
Route of ExposureOral (3) ; inhalation (3) ; dermal (3)
Mechanism of ToxicityPetroleum distillates are central nervous system depressants and cause pulmonary damage. (1)
MetabolismVolatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (1)
Toxicity ValuesNot Available
Lethal DoseNot Available
Carcinogenicity (IARC Classification)2,2,3-Trimethylbutane is found in gasoline, which is possibly carcinogenic to humans (Group 2B). (2)
Uses/SourcesHeptanes may be found in gasoline and are widely used as solvents. They are also sold as fuel for outdoor stoves. (4)
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. (1, 5)
SymptomsHeptane affects the central nervous system and may cause lightheadedness, giddiness, stupor, vertigo, incoordination, loss of appetite, nausea, and unconsciousness. Direct skin contact with heptane may cause pain, burning, and itching. (6)
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 IDHMDB0062006
FooDB IDNot Available
Phenol Explorer IDNot Available
KNApSAcK IDNot Available
BiGG IDNot Available
BioCyc IDNot Available
METLIN IDNot Available
PDB IDNot Available
Wikipedia LinkTriptane
Chemspider IDNot Available
ChEBI IDNot Available
PubChem Compound ID10044
Kegg Compound IDNot Available
YMDB IDNot Available
ECMDB IDNot Available
References
Synthesis ReferenceNot Available
MSDSNot Available
General ReferencesNot Available