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 19:18:30 UTC |
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Update Date | 2023-02-21 17:24:17 UTC |
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HMDB ID | HMDB0034465 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Methyl-2-buten-1-ol |
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Description | 2-Methyl-2-buten-1-ol 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). 2-Methyl-2-buten-1-ol is a green and oily tasting compound. 2-Methyl-2-buten-1-ol has been detected, but not quantified in, several different foods, such as sweet cherries (Prunus avium), fruits, prickly pears (Opuntia), herbs and spices, and blackberries (Rubus). This could make 2-methyl-2-buten-1-ol a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 2-Methyl-2-buten-1-ol. |
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Structure | InChI=1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3+ |
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Synonyms | Value | Source |
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(2Z)-2-Methyl-2-buten-1-ol | HMDB | 2-Methyl-2-butenol | HMDB | 2-Methyl-but-2-ene-1-ol | HMDB | 2-Methylbut-2-en-1-ol | HMDB | 2-Methyl-2-buten-1-ol, (e)-isomer | MeSH | 2-Methyl-2-buten-1-ol | MeSH | 2-Methyl-2-buten-1-ol, (Z)-isomer | MeSH | (e)-2-Methyl-2-buten-1-ol | MeSH |
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Chemical Formula | C5H10O |
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Average Molecular Weight | 86.1323 |
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Monoisotopic Molecular Weight | 86.073164942 |
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IUPAC Name | (2E)-2-methylbut-2-en-1-ol |
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Traditional Name | (2E)-2-methylbut-2-en-1-ol |
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CAS Registry Number | 4675-87-0 |
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SMILES | C\C=C(/C)CO |
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InChI Identifier | InChI=1S/C5H10O/c1-3-5(2)4-6/h3,6H,4H2,1-2H3/b5-3+ |
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InChI Key | NEJDKFPXHQRVMV-HWKANZROSA-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 | 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 | 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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Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-2-buten-1-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a6r-9000000000-8d77ed4932913c4951db | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-2-buten-1-ol GC-MS (1 TMS) - 70eV, Positive | splash10-00g3-9200000000-a42be99b13a670ee93cf | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Methyl-2-buten-1-ol 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-buten-1-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | 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-buten-1-ol 10V, Positive-QTOF | splash10-00kr-9000000000-d2042d28d5739fa6f0e2 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 20V, Positive-QTOF | splash10-014i-9000000000-9a78afc61362acd6c13e | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 40V, Positive-QTOF | splash10-0ldi-9000000000-c5db9fa56ac93ad4d04f | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 10V, Negative-QTOF | splash10-000i-9000000000-239d9fe5affd5116b254 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 20V, Negative-QTOF | splash10-000i-9000000000-5b1c0f84c6f88f200617 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 40V, Negative-QTOF | splash10-0a4i-9000000000-f5531cb02baa405eee0a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 10V, Negative-QTOF | splash10-000i-9000000000-2091e44a102d8284a813 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 20V, Negative-QTOF | splash10-000i-9000000000-7d04c92b87d4d5a171f2 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 40V, Negative-QTOF | splash10-014i-9000000000-0061f3a53eb531a25755 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 10V, Positive-QTOF | splash10-014i-9000000000-13c3d4b2254b96312f2f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 20V, Positive-QTOF | splash10-014i-9000000000-abcc4b57bf7e9b9870ab | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Methyl-2-buten-1-ol 40V, Positive-QTOF | splash10-0frf-9000000000-789ce9fa88a6ff2a921e | 2021-09-22 | 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+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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