Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2014-10-08 15:56:34 UTC |
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Update Date | 2021-09-07 17:05:39 UTC |
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HMDB ID | HMDB0061884 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Methylpentane |
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Description | 2-Methylpentane belongs to the class of organic compounds known as branched alkanes. These are acyclic branched hydrocarbons having the general formula CnH2n+2. 2-Methylpentane is possibly neutral. 2-Methylpentane is a potentially toxic compound. It causes degeneration of the peripheral nervous system (and eventually the central nervous system), starting with damage to the nerve axons. It is distributed throughout the body in the blood, and metabolized by mixed function oxidases in the liver to a number of metabolites. |
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Structure | InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 |
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Synonyms | Value | Source |
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2-Methyl-pentane | HMDB |
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Chemical Formula | C6H14 |
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Average Molecular Weight | 86.1754 |
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Monoisotopic Molecular Weight | 86.109550448 |
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IUPAC Name | 2-methylpentane |
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Traditional Name | 2-methylpentane |
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CAS Registry Number | Not Available |
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SMILES | CCCC(C)C |
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InChI Identifier | InChI=1S/C6H14/c1-4-5-6(2)3/h6H,4-5H2,1-3H3 |
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InChI Key | AFABGHUZZDYHJO-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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Ontology |
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Physiological effect | Not Available |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - 2-Methylpentane EI-B (Non-derivatized) | splash10-0006-9000000000-7bc39e385e8a00c54e56 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methylpentane EI-B (Non-derivatized) | splash10-0006-9000000000-b52721b6aaea54e0c25b | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methylpentane CI-B (Non-derivatized) | splash10-0079-9000000000-07e07135ee1b1d90b27d | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methylpentane EI-B (Non-derivatized) | splash10-0006-9000000000-7bc39e385e8a00c54e56 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methylpentane EI-B (Non-derivatized) | splash10-0006-9000000000-b52721b6aaea54e0c25b | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methylpentane CI-B (Non-derivatized) | splash10-0079-9000000000-07e07135ee1b1d90b27d | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methylpentane GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-1f5d8a858141c5b6c561 | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methylpentane GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-189ad38b0543fed83cae | 2014-09-20 | Not Available | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpentane 10V, Positive-QTOF | splash10-000i-9000000000-67d838285ba9330eb8d1 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpentane 20V, Positive-QTOF | splash10-000i-9000000000-d6e00d121ed1ae4f18e2 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpentane 40V, Positive-QTOF | splash10-05fu-9000000000-4611e5c3937b7b1ffcfa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpentane 10V, Negative-QTOF | splash10-000i-9000000000-c44d91f3b273433a3944 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpentane 20V, Negative-QTOF | splash10-000i-9000000000-0f4a73d2635297319f7b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpentane 40V, Negative-QTOF | splash10-014r-9000000000-7d2971280bc84409ba04 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpentane 10V, Negative-QTOF | splash10-000i-9000000000-2dd044301debb5ba5b0e | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpentane 20V, Negative-QTOF | splash10-000i-9000000000-0fe33a84bfabe1e7f11b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpentane 40V, Negative-QTOF | splash10-000i-9000000000-f2bb7e3a68434cb56180 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpentane 10V, Positive-QTOF | splash10-000i-9000000000-05ebb72044f49246744a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpentane 20V, Positive-QTOF | splash10-000f-9000000000-c84686a736aa274fb68c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methylpentane 40V, Positive-QTOF | splash10-0006-9000000000-ce6d28855f667ea40e77 | 2021-09-24 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Biological Properties |
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Cellular Locations | Not Available |
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Biospecimen Locations | |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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Breath | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Both | Normal | | details | Feces | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Both | Normal | | details | Saliva | Detected but not Quantified | Not Quantified | Adult (>18 years old) | Not Specified | Normal | | details |
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Abnormal Concentrations |
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Breath | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Both | Transient wheezing | | details | Breath | Detected but not Quantified | Not Quantified | Children (1-13 years old) | Both | Asthma | | details |
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Associated Disorders and Diseases |
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Disease References | Asthma |
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- Smolinska A, Klaassen EM, Dallinga JW, van de Kant KD, Jobsis Q, Moonen EJ, van Schayck OC, Dompeling E, van Schooten FJ: Profiling of volatile organic compounds in exhaled breath as a strategy to find early predictive signatures of asthma in children. PLoS One. 2014 Apr 21;9(4):e95668. doi: 10.1371/journal.pone.0095668. eCollection 2014. [PubMed:24752575 ]
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Associated OMIM IDs | |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | Not Available |
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KNApSAcK ID | Not Available |
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Chemspider ID | Not Available |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | 2-Methylpentane |
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METLIN ID | Not Available |
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PubChem Compound | 7892 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | Not Available |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - Brugnone F, Perbellini L, Grigolini L, Apostoli P: Solvent exposure in a shoe upper factory. II. Methylcyclopentane, 2-methylpentane, and 3-methylpentane concentration in alveolar and in environmental air and in blood. Int Arch Occup Environ Health. 1979 Jan 15;42(3-4):355-63. [PubMed:422277 ]
- Galvin JB, Bond G: 2-Methylpentane (isohexane). CAS# 107-83-5. J Toxicol Environ Health A. 1999 Sep 10-24;58(1-2):81-92. [PubMed:10537374 ]
- Wikipedia [Link]
- Helmut Springer, 'Process for dehydrating 2-methylpentane-2,4-diol.' U.S. Patent US20060058561, issued March 16, 2006. [Link]
- Werner Fuchs, Rolf Platz, Norbert Rieber, Andreas Scholz, 'Propylene oxide recovery by azeotropic distillation of methyl formate-2-methylpentane.' U.S. Patent US4014753, issued June, 1963. [Link]
- Kavsy D. Dastur, Robert A. Gorski, 'Methylpentane/CClF.sub.2 CH.sub.2 Cl azeotropic mixtures.' U.S. Patent US4055507, issued May, 1977. [Link]
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