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 17:43:53 UTC |
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Update Date | 2023-02-21 17:20:46 UTC |
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HMDB ID | HMDB0031530 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Methyl-3-buten-2-one |
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Description | 3-Methyl-3-buten-2-one belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. 3-Methyl-3-buten-2-one has been detected, but not quantified in, blackberries (Rubus) and evergreen blackberries (Rubus laciniatus). This could make 3-methyl-3-buten-2-one a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3-Methyl-3-buten-2-one. |
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Structure | InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3 |
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Synonyms | Value | Source |
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2-Methyl-1-buten-3-one | HMDB | 2-Methyl-1-butene-3-one | HMDB | 3- Methyl-3- butene-2- one (methyl isopropenyl ketone) | HMDB | 3-BUTEN,2-one,3-methyl methyl,isopropenyl,ketone | HMDB | 3-Butene-2-one, 3-methyl | HMDB | 3-Methyl-3-buten-2-ON | HMDB | 3-Methyl-3-buten-2-one dimer | HMDB | 3-Methyl-3-butene-2-one | HMDB | 3-Methyl-3-butenone | HMDB | 3-Methylbut-3-en-2-one | HMDB | 3-Methylene-2-butanone | HMDB | CH2=C(CH3)C(=o)CH3 | HMDB | Isopropenyl methyl ketone | HMDB | Ketone, methyl isopropenyl | HMDB | Methyl butenone | HMDB | Methyl isopropenyl ketone | HMDB | Propen-2-yl methyl ketone | HMDB |
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Chemical Formula | C5H8O |
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Average Molecular Weight | 84.1164 |
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Monoisotopic Molecular Weight | 84.057514878 |
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IUPAC Name | 3-methylbut-3-en-2-one |
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Traditional Name | 3-buten-2-one, 3-methyl- |
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CAS Registry Number | 814-78-8 |
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SMILES | CC(=C)C(C)=O |
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InChI Identifier | InChI=1S/C5H8O/c1-4(2)5(3)6/h1H2,2-3H3 |
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InChI Key | ZGHFDIIVVIFNPS-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha-branched alpha,beta-unsaturated ketones. These are alpha,beta-unsaturated ketones that carry a branch on the alpha carbon. They have the generic structure RC(=O)C(R')=C, R = organyl group and R'= any heteroatom. |
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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 | Carbonyl compounds |
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Direct Parent | Alpha-branched alpha,beta-unsaturated ketones |
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Alternative Parents | |
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Substituents | - Alpha-branched alpha,beta-unsaturated-ketone
- Enone
- Acryloyl-group
- Ketone
- Organic oxide
- 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 | 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 | Liquid |
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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 - 3-Methyl-3-buten-2-one EI-B (Non-derivatized) | splash10-0006-9000000000-53fa2e3086e046074852 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3-Methyl-3-buten-2-one EI-B (Non-derivatized) | splash10-0006-9000000000-53fa2e3086e046074852 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methyl-3-buten-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-8b064181b440937121df | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methyl-3-buten-2-one GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methyl-3-buten-2-one 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 - 3-Methyl-3-buten-2-one 10V, Positive-QTOF | splash10-000i-9000000000-08ea196365cbe18e0dad | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-buten-2-one 20V, Positive-QTOF | splash10-000i-9000000000-ceb05b29da521fa51a07 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-buten-2-one 40V, Positive-QTOF | splash10-014i-9000000000-a52437b0c491d08b36b1 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-buten-2-one 10V, Negative-QTOF | splash10-001i-9000000000-b920145de5532861fe08 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-buten-2-one 20V, Negative-QTOF | splash10-001i-9000000000-f63a553d328fb59c8e2c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-buten-2-one 40V, Negative-QTOF | splash10-014i-9000000000-c8975be48ef04c8a8179 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-buten-2-one 10V, Negative-QTOF | splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-buten-2-one 20V, Negative-QTOF | splash10-001i-9000000000-1fe8bbf8f6ab17ae0b2b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-buten-2-one 40V, Negative-QTOF | splash10-0006-9000000000-eae031475f22ef171eba | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-buten-2-one 10V, Positive-QTOF | splash10-014u-9000000000-5a83e6f310ac4a0b85a8 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-buten-2-one 20V, Positive-QTOF | splash10-014l-9000000000-c9da6f695869b336e434 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-buten-2-one 40V, Positive-QTOF | splash10-0006-9000000000-d597ea1fb6755c78685b | 2021-09-25 | 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) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | 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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