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Record Information
Version2.0
Creation Date2009-07-30 17:58:26 UTC
Update Date2014-12-24 20:26:04 UTC
Accession NumberT3D3455
Identification
Common Name2,3,3-Trimethylpentane
ClassSmall Molecule
Description2,3,3-Trimethylpentane is a hydrocarbon and one of the isomers of octane. Octanes may be found in gasoline. (5)
Compound Type
  • Gasoline Additive/Component
  • Industrial/Workplace Toxin
  • Organic Compound
  • Synthetic Compound
Chemical Structure
Thumb
Synonyms
Synonym
2,3,3-Trimethyl-pentane
Chemical FormulaC8H18
Average Molecular Mass114.229 g/mol
Monoisotopic Mass114.141 g/mol
CAS Registry Number560-21-4
IUPAC Name2,3,3-trimethylpentane
Traditional Name2,3,3-trimethylpentane
SMILESCCC(C)(C)C(C)C
InChI IdentifierInChI=1S/C8H18/c1-6-8(4,5)7(2)3/h7H,6H2,1-5H3
InChI KeyInChIKey=OKVWYBALHQFVFP-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-100.9°C
Boiling PointNot Available
SolubilityNot Available
LogPNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0085 g/LALOGPS
logP4.32ALOGPS
logP3.56ChemAxon
logS-4.1ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 ŲChemAxon
Rotatable Bond Count2ChemAxon
Refractivity38.38 m³·mol⁻¹ChemAxon
Polarizability15.56 ųChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Spectra
Spectrum TypeDescriptionSplash KeyView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-014i-1900000000-4d1e29b23b30c872bb51JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-014i-4900000000-cd60e5b94fdbd7356acaJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-05u2-9100000000-3ca1ebe56d5217f8f3adJSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03di-0900000000-1eb378ff2b4520168d53JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03di-0900000000-599151a1113226b20586JSpectraViewer
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-03dj-9300000000-93bdd4e21b11be4a5d2dJSpectraViewer
MSMass Spectrum (Electron Ionization)splash10-006x-9000000000-2ca977aae10f34b0adc0JSpectraViewer | MoNA
Toxicity Profile
Route of ExposureOral (7) ; inhalation (7) ; dermal (7)
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)No indication of carcinogenicity to humans (not listed by IARC).
Uses/SourcesOctanes may be found in gasoline. (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. (1, 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. (2)
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 ID11215
ChEMBL IDNot Available
ChemSpider ID10742
KEGG IDNot Available
UniProt IDNot Available
OMIM ID
ChEBI IDNot Available
BioCyc IDCPD-285
CTD IDNot Available
Stitch ID2,3,3-Trimethylpentane
PDB IDNot Available
ACToR IDNot Available
Wikipedia Link2,3,3-Trimethylpentane
References
Synthesis ReferenceNot Available
MSDSNot 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. Perham RN: Swinging arms and swinging domains in multifunctional enzymes: catalytic machines for multistep reactions. Annu Rev Biochem. 2000;69:961-1004. [10966480 ]
  3. Dreisbach, RH (1983). Handbook of Poisoning. Los Altos, California: Lange Medical Publications.
  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. Octane. Last Updated 10 July 2009. [Link]
  6. ATSDR - Agency for Toxic Substances and Disease Registry (1999). Toxicological profile for total petroleum hydrocarbons (TPH). U.S. Public Health Service in collaboration with U.S. [Link]
  7. Wikipedia. Lead telluride. Last Updated 8 May 2009. [Link]
Gene Regulation
Up-Regulated GenesNot Available
Down-Regulated GenesNot Available