Record Information |
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Version | 2.0 |
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Creation Date | 2009-07-30 17:58:27 UTC |
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Update Date | 2014-12-24 20:26:05 UTC |
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Accession Number | T3D3457 |
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Identification |
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Common Name | 2,2,3,3-Tetramethylbutane |
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Class | Small Molecule |
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Description | 2,2,3,3-Tetramethylbutane is a hydrocarbon and one of the isomers of octane. Octanes may be found in gasoline. (5) |
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Compound Type | - Gasoline Additive/Component
- Industrial/Workplace Toxin
- Organic Compound
- Synthetic Compound
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Chemical Structure | |
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Synonyms | Synonym | Hexamethylethane | Tetramethylbutane |
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Chemical Formula | C8H18 |
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Average Molecular Mass | 114.229 g/mol |
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Monoisotopic Mass | 114.141 g/mol |
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CAS Registry Number | 594-82-1 |
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IUPAC Name | 2,2,3,3-tetramethylbutane |
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Traditional Name | tetramethylbutane |
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SMILES | CC(C)(C)C(C)(C)C |
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InChI Identifier | InChI=1S/C8H18/c1-7(2,3)8(4,5)6/h1-6H3 |
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InChI Key | InChIKey=OMMLUKLXGSRPHK-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. |
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Kingdom | Organic compounds |
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Super Class | Hydrocarbons |
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Class | Saturated hydrocarbons |
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Sub Class | Alkanes |
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Direct Parent | Branched alkanes |
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Alternative Parents | Not Available |
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Substituents | - Branched alkane
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | Not Available |
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Biological Properties |
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Status | Detected and Not Quantified |
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Origin | Exogenous |
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Cellular Locations | |
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Biofluid Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | Not Available |
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Applications | Not Available |
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Biological Roles | Not Available |
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Chemical Roles | Not Available |
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Physical Properties |
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State | Solid |
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Appearance | Colorless liquid. |
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Experimental Properties | Property | Value |
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Melting Point | 100.7°C | Boiling Point | Not Available | Solubility | Not Available | LogP | Not Available |
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Predicted Properties | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | Deposition Date | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-a3b8519f649e30484974 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-1900000000-37054e7d976aab0e04ca | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-7900000000-3387de6cdd07425e569d | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-0900000000-1011d81d1bd281f5b562 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-0900000000-1011d81d1bd281f5b562 | 2016-08-03 | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-03di-3900000000-d0c5cba275e8346202c4 | 2016-08-03 | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0a4i-9000000000-c07bf8df9c2a1bdc8948 | 2014-09-20 | View Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, CDCl3, experimental) | Not Available | 2014-09-20 | View Spectrum | 1D NMR | 13C NMR Spectrum (1D, 25.16 MHz, CDCl3, experimental) | Not Available | 2014-09-23 | View Spectrum |
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Toxicity Profile |
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Route of Exposure | Oral (7) ; inhalation (7) ; dermal (7) |
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Mechanism of Toxicity | Petroleum distillates are central nervous system depressants and cause pulmonary damage. (1) |
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Metabolism | Volatile hydrocarbons are absorbed mainly through the lungs, and may also enter the body after ingestion via aspiration. (1) |
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Toxicity Values | Not Available |
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Lethal Dose | Not Available |
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Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
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Uses/Sources | Octanes may be found in gasoline. (5) |
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Minimum Risk Level | Not Available |
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Health Effects | Petroleum 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) |
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Symptoms | Petroleum 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) |
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Treatment | Treatment 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) |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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External Links |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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PubChem Compound ID | 11675 |
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ChEMBL ID | Not Available |
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ChemSpider ID | 11185 |
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KEGG ID | Not Available |
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UniProt ID | Not Available |
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OMIM ID | |
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ChEBI ID | Not Available |
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BioCyc ID | CPD-622 |
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CTD ID | Not Available |
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Stitch ID | 2,2,3,3-Tetramethylbutane |
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PDB ID | Not Available |
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ACToR ID | Not Available |
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Wikipedia Link | Not Available |
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References |
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Synthesis Reference | Not Available |
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MSDS | T3D3457.pdf |
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General References | - 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 ]
- Perham RN: Swinging arms and swinging domains in multifunctional enzymes: catalytic machines for multistep reactions. Annu Rev Biochem. 2000;69:961-1004. [10966480 ]
- Dreisbach, RH (1983). Handbook of Poisoning. Los Altos, California: Lange Medical Publications.
- 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.
- Wikipedia. Octane. Last Updated 10 July 2009. [Link]
- 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]
- Wikipedia. Lead telluride. Last Updated 8 May 2009. [Link]
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Gene Regulation |
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Up-Regulated Genes | Not Available |
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Down-Regulated Genes | Not Available |
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