Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2014-10-08 15:56:53 UTC |
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Update Date | 2023-02-21 17:30:33 UTC |
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HMDB ID | HMDB0061898 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Methyl-1-cyclopenten-1-yl)-ethanone |
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Description | Methyl-1-cyclopenten-1-yl)-ethanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Methyl-1-cyclopenten-1-yl)-ethanone is an extremely weak basic (essentially neutral) compound (based on its pKa). |
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Structure | InChI=1S/C8H12O/c1-6-4-3-5-8(6)7(2)9/h3-5H2,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C8H12O |
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Average Molecular Weight | 124.1803 |
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Monoisotopic Molecular Weight | 124.088815006 |
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IUPAC Name | 1-(2-methylcyclopent-1-en-1-yl)ethan-1-one |
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Traditional Name | 1-(2-methylcyclopent-1-en-1-yl)ethanone |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1=C(C)CCC1 |
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InChI Identifier | InChI=1S/C8H12O/c1-6-4-3-5-8(6)7(2)9/h3-5H2,1-2H3 |
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InChI Key | HDURLXYBKGWETC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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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 | Ketones |
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Alternative Parents | |
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Substituents | - Ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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Molecular Framework | Aliphatic homomonocyclic 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 | Property | Value | Reference |
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Melting Point | Not Available | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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Methyl-1-cyclopenten-1-yl)-ethanone,1TMS,isomer #1 | C=C(O[Si](C)(C)C)C1=C(C)CCC1 | 1232.3 | Semi standard non polar | 33892256 | Methyl-1-cyclopenten-1-yl)-ethanone,1TMS,isomer #1 | C=C(O[Si](C)(C)C)C1=C(C)CCC1 | 1199.0 | Standard non polar | 33892256 | Methyl-1-cyclopenten-1-yl)-ethanone,1TMS,isomer #1 | C=C(O[Si](C)(C)C)C1=C(C)CCC1 | 1390.7 | Standard polar | 33892256 | Methyl-1-cyclopenten-1-yl)-ethanone,1TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C1=C(C)CCC1 | 1446.5 | Semi standard non polar | 33892256 | Methyl-1-cyclopenten-1-yl)-ethanone,1TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C1=C(C)CCC1 | 1400.5 | Standard non polar | 33892256 | Methyl-1-cyclopenten-1-yl)-ethanone,1TBDMS,isomer #1 | C=C(O[Si](C)(C)C(C)(C)C)C1=C(C)CCC1 | 1589.5 | Standard polar | 33892256 |
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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 - Methyl-1-cyclopenten-1-yl)-ethanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-053u-9300000000-cb616c86a9de7a963e6e | 2017-09-20 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 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 - Methyl-1-cyclopenten-1-yl)-ethanone 10V, Positive-QTOF | splash10-004i-1900000000-1584de79c853b8bbffb5 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 20V, Positive-QTOF | splash10-00pi-9600000000-ef8bfa597b9302f7a3bd | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 40V, Positive-QTOF | splash10-0uxr-9000000000-a3f55fb33f64f3c3c5d1 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 10V, Negative-QTOF | splash10-00di-0900000000-dc86e8deaa08975b8b7e | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 20V, Negative-QTOF | splash10-00e9-6900000000-f5825ccab89665685655 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 40V, Negative-QTOF | splash10-001i-9200000000-bbfdbe8cb24aaac34cf7 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 10V, Negative-QTOF | splash10-05gi-3900000000-dbaf4ba1c64c840bed7b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 20V, Negative-QTOF | splash10-000x-9300000000-8e6e7a6d82809826fafc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 40V, Negative-QTOF | splash10-05ox-9300000000-21cd5309d207bf61e8a0 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 10V, Positive-QTOF | splash10-004i-3900000000-768e357f692cbf27025d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 20V, Positive-QTOF | splash10-0006-9100000000-fda2720f31d67a894d1a | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Methyl-1-cyclopenten-1-yl)-ethanone 40V, Positive-QTOF | splash10-0006-9000000000-96207d1c650641341d0e | 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) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-24 | 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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