Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 18:32:02 UTC |
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Update Date | 2023-02-21 17:23:36 UTC |
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HMDB ID | HMDB0033772 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Methyl-2-butanol |
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Description | 2-Methyl-2-butanol, also known as t-amyl alcohol (TAA) or amylene hydrate, belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H). 2-Methyl-2-butanol is a pungent tasting compound. 2-methyl-2-butanol has been detected, but not quantified, in several different foods, such as red bell peppers, pepper (c. annuum), fruits, yellow bell peppers, and orange bell peppers. This could make 2-methyl-2-butanol a potential biomarker for the consumption of these foods. In 1930's TAA was mainly used as a solvent for tribromoethanol (TBE), forming Avertin at a 0.5:1 volume ratio of TAA to TBE. When ingested, the effects of TAA may begin in about 30 minutes and can last up to 2 days. The oral LD50 in rats is 1 g/kg. |
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Structure | InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 |
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Synonyms | Value | Source |
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1,1-Dimethyl-1-propanol | ChEBI | 2m2b | ChEBI | 3-Methylbutan-3-ol | ChEBI | Amylene hydrate | ChEBI | Dimethyl ethyl carbinol | ChEBI | Dimethylethylcarbinol | ChEBI | Ethyl dimethyl carbinol | ChEBI | Ethyldimethylcarbinol | ChEBI | t-Amyl alcohol | ChEBI | t-Pentyl alcohol | ChEBI | Tert-amyl alcohol | ChEBI | Tert-isoamyl alcohol | ChEBI | Tert-pentanol | ChEBI | Tert-pentyl alcohol | ChEBI | Amylene hydric acid | Generator | Methyl butanol | MeSH | Potassium t-amylate | MeSH | 2-BUTANOL,2-methyl | HMDB | 2-Methyl butanol-2 | HMDB | 2-Methyl-2-butanol (tert-amyl alcohol) | HMDB | 2-Methylbutan-2-ol | HMDB | 3-Methyl-butanol-(3) | HMDB | Amylalkohol, tertiaerer | HMDB | Amylene hydrate (NF) | HMDB | Amylene hydrate, usan | HMDB | Amylenum hydratum | HMDB | C2H5C(CH3)2oh | HMDB | Methyl-2 butanol-2 | HMDB | Methyl-3 butanol-3 | HMDB | Tert-N-amyl alcohol | HMDB | 2-Methyl-2-butanol | ChEBI |
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Chemical Formula | C5H12O |
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Average Molecular Weight | 88.1482 |
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Monoisotopic Molecular Weight | 88.088815006 |
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IUPAC Name | 2-methylbutan-2-ol |
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Traditional Name | 2-methyl-2-butanol |
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CAS Registry Number | 75-85-4 |
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SMILES | CCC(C)(C)O |
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InChI Identifier | InChI=1S/C5H12O/c1-4-5(2,3)6/h6H,4H2,1-3H3 |
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InChI Key | MSXVEPNJUHWQHW-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as tertiary alcohols. Tertiary alcohols are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
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Kingdom | Organic compounds |
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Super Class | Organic oxygen compounds |
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Class | Organooxygen compounds |
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Sub Class | Alcohols and polyols |
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Direct Parent | Tertiary alcohols |
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Alternative Parents | |
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Substituents | - Tertiary alcohol
- Hydrocarbon derivative
- 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 | |
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Disposition | |
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Process | Not Available |
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Role | |
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Physical Properties |
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State | Liquid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | -8.4 °C | Not Available | Boiling Point | 246.00 to 247.00 °C. @ 760.00 mm Hg (est) | The Good Scents Company Information System | Water Solubility | 110 mg/mL at 25 °C | Not Available | LogP | 0.89 | 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 IndicesUnderivatizedDerivatized |
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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-Methyl-2-butanol EI-B (Non-derivatized) | splash10-0a4i-9000000000-e28240c1ea5d94b4b4df | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methyl-2-butanol EI-B (Non-derivatized) | splash10-0a4i-9000000000-0821ab0d9a052553bbfa | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methyl-2-butanol EI-B (Non-derivatized) | splash10-0ab9-9000000000-0baeab474747cad02981 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methyl-2-butanol EI-B (Non-derivatized) | splash10-0a4i-9000000000-3c51f1bef3465a1ccd85 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methyl-2-butanol EI-B (Non-derivatized) | splash10-0a4i-9000000000-e28240c1ea5d94b4b4df | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methyl-2-butanol EI-B (Non-derivatized) | splash10-0a4i-9000000000-0821ab0d9a052553bbfa | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methyl-2-butanol EI-B (Non-derivatized) | splash10-0ab9-9000000000-0baeab474747cad02981 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Methyl-2-butanol EI-B (Non-derivatized) | splash10-0a4i-9000000000-3c51f1bef3465a1ccd85 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-2-butanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9000000000-b0c96fb57bf5c113a09a | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-2-butanol GC-MS (1 TMS) - 70eV, Positive | splash10-00gv-9400000000-38d2291c57fca8c5dfa4 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-2-butanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-2-butanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0a4i-9000000000-fba7029fc9e5c16b1c5a | 2015-03-01 | 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-Methyl-2-butanol 10V, Positive-QTOF | splash10-00di-9000000000-abab8cea46d09ee5e424 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-butanol 20V, Positive-QTOF | splash10-00di-9000000000-4c7b7c0cee175989e99e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-butanol 40V, Positive-QTOF | splash10-0ab9-9000000000-b03ea02f6f2d6c01c0e9 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-butanol 10V, Negative-QTOF | splash10-000i-9000000000-10f4bd33cb4e7b25cc01 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-butanol 20V, Negative-QTOF | splash10-00kr-9000000000-49967558d2d9251d79d6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-butanol 40V, Negative-QTOF | splash10-0gi9-9000000000-ec91c528afd7d7b2e843 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-butanol 10V, Negative-QTOF | splash10-000i-9000000000-dd8f1f11d4928285c04e | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-butanol 20V, Negative-QTOF | splash10-000i-9000000000-819d1a0b56c4e7c49375 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-butanol 40V, Negative-QTOF | splash10-059i-9000000000-579816bc0a5940a547cb | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-butanol 10V, Positive-QTOF | splash10-00di-9000000000-c98a9be1afec8085ce80 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-butanol 20V, Positive-QTOF | splash10-05fu-9000000000-2525f4a12960cd90ea61 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-butanol 40V, Positive-QTOF | splash10-052f-9000000000-ef6b994ba6b711892a8a | 2021-09-25 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M-H]-) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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