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 17:44:14 UTC |
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Update Date | 2023-02-21 17:20:55 UTC |
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HMDB ID | HMDB0031590 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Methyl-3-hepten-2-one |
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Description | 3-Methyl-3-hepten-2-one, also known as N-C3H7CH=c(CH3)C(=o)CH3, 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. Based on a literature review very few articles have been published on 3-Methyl-3-hepten-2-one. |
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Structure | InChI=1S/C8H14O/c1-4-5-6-7(2)8(3)9/h6H,4-5H2,1-3H3/b7-6+ |
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Synonyms | Value | Source |
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(3E)-3-Methyl-3-hepten-2-one | HMDB | N-C3H7CH=C(CH3)C(=o)CH3 | HMDB |
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Chemical Formula | C8H14O |
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Average Molecular Weight | 126.1962 |
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Monoisotopic Molecular Weight | 126.10446507 |
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IUPAC Name | (3E)-3-methylhept-3-en-2-one |
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Traditional Name | (3E)-3-methylhept-3-en-2-one |
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CAS Registry Number | 39899-08-6 |
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SMILES | CCC\C=C(/C)C(C)=O |
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InChI Identifier | InChI=1S/C8H14O/c1-4-5-6-7(2)8(3)9/h6H,4-5H2,1-3H3/b7-6+ |
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InChI Key | IZBMUZVSTLWUTH-VOTSOKGWSA-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 | 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 - 3-Methyl-3-hepten-2-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-002f-9100000000-5e833a9e73930533cc62 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Methyl-3-hepten-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-hepten-2-one 10V, Positive-QTOF | splash10-004i-4900000000-61bee511228e356b4f3a | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-hepten-2-one 20V, Positive-QTOF | splash10-0a6r-9300000000-d9f6e457fc31d7d33005 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-hepten-2-one 40V, Positive-QTOF | splash10-0k96-9000000000-ca729bc59ea6fca78068 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-hepten-2-one 10V, Negative-QTOF | splash10-004i-0900000000-326b3119b642c5f82abe | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-hepten-2-one 20V, Negative-QTOF | splash10-0059-7900000000-a7f83bf0e1d4a2a9ccda | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-hepten-2-one 40V, Negative-QTOF | splash10-001i-9100000000-0a4e11a57ceb2d2a1ff3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-hepten-2-one 10V, Negative-QTOF | splash10-004i-0900000000-df41f10626383728e271 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-hepten-2-one 20V, Negative-QTOF | splash10-057i-9700000000-068d0fb9d1e9198d65d2 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-hepten-2-one 40V, Negative-QTOF | splash10-0006-9100000000-1a0641013f30e6815fcc | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-hepten-2-one 10V, Positive-QTOF | splash10-0a59-9000000000-b538b4398c610ceb3300 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-hepten-2-one 20V, Positive-QTOF | splash10-0a4i-9000000000-a06c86f490d7f7887f4c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Methyl-3-hepten-2-one 40V, Positive-QTOF | splash10-0a4l-9000000000-6039e220a9ed087454d8 | 2021-09-24 | 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) | 2021-09-16 | Wishart Lab | View Spectrum | 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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, 1000 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 |
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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