Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:05:17 UTC |
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Update Date | 2023-02-21 17:27:01 UTC |
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HMDB ID | HMDB0039584 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 5-Imino-2-methyl-1-cyclopenten-1-ol |
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Description | 5-Imino-2-methyl-1-cyclopenten-1-ol belongs to the class of organic compounds known as ketimines. These are organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen ). Based on a literature review very few articles have been published on 5-Imino-2-methyl-1-cyclopenten-1-ol. |
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Structure | InChI=1S/C6H9NO/c1-4-2-3-5(7)6(4)8/h7-8H,2-3H2,1H3 |
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Synonyms | Value | Source |
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2-Hydroxy-3-methyl-2-cyclopentenimine | HMDB |
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Chemical Formula | C6H9NO |
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Average Molecular Weight | 111.1418 |
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Monoisotopic Molecular Weight | 111.068413915 |
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IUPAC Name | 5-imino-2-methylcyclopent-1-en-1-ol |
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Traditional Name | 5-imino-2-methylcyclopent-1-en-1-ol |
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CAS Registry Number | 61133-60-6 |
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SMILES | CC1=C(O)C(=N)CC1 |
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InChI Identifier | InChI=1S/C6H9NO/c1-4-2-3-5(7)6(4)8/h7-8H,2-3H2,1H3 |
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InChI Key | FUWRNKPZYXVMOZ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ketimines. These are organic compounds bearing the ketimine functional group, with the general structure R2C=NR' ( R is not a hydrogen ). |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Imines |
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Direct Parent | Ketimines |
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Alternative Parents | |
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Substituents | - Ketimine
- Enol
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- 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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 95.2 - 96.2 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 6719 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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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5-Imino-2-methyl-1-cyclopenten-1-ol,1TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C(=N)CC1 | 1265.1 | Semi standard non polar | 33892256 | 5-Imino-2-methyl-1-cyclopenten-1-ol,1TMS,isomer #2 | CC1=C(O)C(=N[Si](C)(C)C)CC1 | 1305.5 | Semi standard non polar | 33892256 | 5-Imino-2-methyl-1-cyclopenten-1-ol,2TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C(=N[Si](C)(C)C)CC1 | 1404.4 | Semi standard non polar | 33892256 | 5-Imino-2-methyl-1-cyclopenten-1-ol,2TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C(=N[Si](C)(C)C)CC1 | 1349.1 | Standard non polar | 33892256 | 5-Imino-2-methyl-1-cyclopenten-1-ol,1TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C(=N)CC1 | 1507.2 | Semi standard non polar | 33892256 | 5-Imino-2-methyl-1-cyclopenten-1-ol,1TBDMS,isomer #2 | CC1=C(O)C(=N[Si](C)(C)C(C)(C)C)CC1 | 1519.5 | Semi standard non polar | 33892256 | 5-Imino-2-methyl-1-cyclopenten-1-ol,2TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)CC1 | 1836.3 | Semi standard non polar | 33892256 | 5-Imino-2-methyl-1-cyclopenten-1-ol,2TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C(=N[Si](C)(C)C(C)(C)C)CC1 | 1759.8 | Standard non 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 - 5-Imino-2-methyl-1-cyclopenten-1-ol GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-9000000000-be3be9725f199611ea98 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Imino-2-methyl-1-cyclopenten-1-ol GC-MS (1 TMS) - 70eV, Positive | splash10-01ec-9700000000-b90dfcd449a003fb0943 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Imino-2-methyl-1-cyclopenten-1-ol GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5-Imino-2-methyl-1-cyclopenten-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 - 5-Imino-2-methyl-1-cyclopenten-1-ol 10V, Positive-QTOF | splash10-03dj-7900000000-db7f419eb93a6445fb95 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Imino-2-methyl-1-cyclopenten-1-ol 20V, Positive-QTOF | splash10-03dj-9300000000-8406f6254363433af0e0 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Imino-2-methyl-1-cyclopenten-1-ol 40V, Positive-QTOF | splash10-0udi-9000000000-9e1196992b603d8968ca | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Imino-2-methyl-1-cyclopenten-1-ol 10V, Negative-QTOF | splash10-03di-1900000000-9cde132f3b7a49b0a658 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Imino-2-methyl-1-cyclopenten-1-ol 20V, Negative-QTOF | splash10-03di-5900000000-ee0d4770b9d187ead7ae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Imino-2-methyl-1-cyclopenten-1-ol 40V, Negative-QTOF | splash10-0006-9000000000-b6e1d35e56dac059c51e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Imino-2-methyl-1-cyclopenten-1-ol 10V, Negative-QTOF | splash10-03di-0900000000-db58838c28bdfa238953 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Imino-2-methyl-1-cyclopenten-1-ol 20V, Negative-QTOF | splash10-03di-6900000000-f7960b229881bd40c81a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Imino-2-methyl-1-cyclopenten-1-ol 40V, Negative-QTOF | splash10-0a4l-9000000000-b1b1bf7b78638f58c01e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Imino-2-methyl-1-cyclopenten-1-ol 10V, Positive-QTOF | splash10-03dl-6900000000-33defff42526d1a96a0b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Imino-2-methyl-1-cyclopenten-1-ol 20V, Positive-QTOF | splash10-015c-9000000000-95dabf6adeed939320d1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5-Imino-2-methyl-1-cyclopenten-1-ol 40V, Positive-QTOF | splash10-0006-9000000000-c648da83407cdd16e065 | 2021-09-23 | 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+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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