Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:43:50 UTC |
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Update Date | 2023-02-21 17:20:45 UTC |
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HMDB ID | HMDB0031527 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | (S)-2-Methyl-1-butanol |
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Description | (S)-2-Methyl-1-butanol, also known as sec-butylcarbinol or 2-methyl butanol-1, belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). (S)-2-Methyl-1-butanol is a very hydrophobic molecule, practically insoluble in water, and relatively neutral. Thus, (S)-2-methyl-1-butanol is considered to be a fatty alcohol lipid molecule. (S)-2-Methyl-1-butanol exists in all eukaryotes, ranging from yeast to humans. (S)-2-Methyl-1-butanol is a malt tasting compound. (S)-2-Methyl-1-butanol is found, on average, in the highest concentration within milk (cow) and it has also been detected, but not quantified, in several different foods, such as red raspberries, nectarines, carobs, wild leeks, and black-eyed pea. This could make (S)-2-methyl-1-butanol a potential biomarker for the consumption of these foods. |
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Structure | InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 |
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Synonyms | Value | Source |
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2-Methyl butanol-1 | ChEBI | 2-Methyl-1-butanol | ChEBI | 2-Methyl-N-butanol | ChEBI | 2-Methylbutanol | ChEBI | 2-Methylbutyl alcohol | ChEBI | Active amyl alcohol | ChEBI | Active primary amyl alcohol | ChEBI | CH3CH2CH(CH3)CH2OH | ChEBI | Methyl-2-butan-1-ol | ChEBI | Primary active amyl alcohol | ChEBI | Sec-butylcarbinol | ChEBI | (+/-)-2-methyl-1-butanol | HMDB | (1)-2-Methylbutan-1-ol | HMDB | (S)-(-)-2-Methyl-1-butanol | HMDB | (S)-2-Methylbutan-1-ol | HMDB | 2-Methyl-(.+/-.)-1-butanol | HMDB | 2-Methyl-(2S)-1-butanol | HMDB | 2-Methyl-(S)-1-butanol | HMDB | 2-Methylbutan-1-ol | HMDB | D-2-METHYL-1-butanol | HMDB | DL-2-Methyl-1-butanol | HMDB | DL-2-METHYL-1-butanol, pract | HMDB | DL-Sec-butyl carbinol | HMDB | L-2-Methyl-1-butanol | HMDB | Sec-butyl carbinol | HMDB |
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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-1-ol |
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Traditional Name | 2-methyl-1-butanol |
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CAS Registry Number | 1565-80-6 |
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SMILES | CCC(C)CO |
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InChI Identifier | InChI=1S/C5H12O/c1-3-5(2)4-6/h5-6H,3-4H2,1-2H3 |
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InChI Key | QPRQEDXDYOZYLA-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as primary alcohols. Primary alcohols are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
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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 | Primary alcohols |
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Alternative Parents | |
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Substituents | - Hydrocarbon derivative
- Primary alcohol
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | |
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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 | |
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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 - (S)-2-Methyl-1-butanol EI-B (Non-derivatized) | splash10-0a4l-9000000000-4710deb4dee4bfd03754 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (S)-2-Methyl-1-butanol EI-B (Non-derivatized) | splash10-0a4i-9000000000-7171709ce52ea140418d | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (S)-2-Methyl-1-butanol EI-B (Non-derivatized) | splash10-0a4i-9000000000-69d3eb6fa5d3cbace4d2 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (S)-2-Methyl-1-butanol EI-B (Non-derivatized) | splash10-0a4l-9000000000-4710deb4dee4bfd03754 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (S)-2-Methyl-1-butanol EI-B (Non-derivatized) | splash10-0a4i-9000000000-7171709ce52ea140418d | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - (S)-2-Methyl-1-butanol EI-B (Non-derivatized) | splash10-0a4i-9000000000-69d3eb6fa5d3cbace4d2 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-2-Methyl-1-butanol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6r-9000000000-02e9885c21b53d9d6349 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-2-Methyl-1-butanol GC-MS (1 TMS) - 70eV, Positive | splash10-0fi1-9400000000-11c9785b27e999fdfef3 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - (S)-2-Methyl-1-butanol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0a4i-9000000000-354c4fb764d5125305e7 | 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 - (S)-2-Methyl-1-butanol 10V, Positive-QTOF | splash10-0079-9000000000-128169279e6dbc93647d | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 20V, Positive-QTOF | splash10-00di-9000000000-dc20fc6a9edf20c015c0 | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 40V, Positive-QTOF | splash10-0ab9-9000000000-c22c4d3aed422eaa3d6c | 2015-05-26 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 10V, Positive-QTOF | splash10-0079-9000000000-128169279e6dbc93647d | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 20V, Positive-QTOF | splash10-00di-9000000000-dc20fc6a9edf20c015c0 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 40V, Positive-QTOF | splash10-0ab9-9000000000-c22c4d3aed422eaa3d6c | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 10V, Negative-QTOF | splash10-000i-9000000000-3755227e402feb51b4de | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 20V, Negative-QTOF | splash10-000i-9000000000-fcef5652b712c7416e06 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 40V, Negative-QTOF | splash10-0a4i-9000000000-52f93c4b7493a853c052 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 10V, Negative-QTOF | splash10-000i-9000000000-3755227e402feb51b4de | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 20V, Negative-QTOF | splash10-000i-9000000000-fcef5652b712c7416e06 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 40V, Negative-QTOF | splash10-0a4i-9000000000-52f93c4b7493a853c052 | 2015-05-27 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 10V, Negative-QTOF | splash10-000i-9000000000-dd8f1f11d4928285c04e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 20V, Negative-QTOF | splash10-000i-9000000000-1bcbc03c82fd267687cb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 40V, Negative-QTOF | splash10-0a4i-9000000000-aa0f0ceef51269cb75e0 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 10V, Positive-QTOF | splash10-00di-9000000000-ef8ab8a1e6e9f7d8ca2f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 20V, Positive-QTOF | splash10-05fr-9000000000-fe19acc4abf9392ddb73 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - (S)-2-Methyl-1-butanol 40V, Positive-QTOF | splash10-0006-9000000000-266852879b8ed1e050f1 | 2021-09-22 | Wishart Lab | View Spectrum |
NMR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | 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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