Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2013-03-07 21:34:04 UTC |
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Update Date | 2023-02-21 17:29:32 UTC |
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HMDB ID | HMDB0059869 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | p-tert-Butylcyclohexanone |
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Description | p-tert-Butylcyclohexanone belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. p-tert-Butylcyclohexanone is an extremely weak basic (essentially neutral) compound (based on its pKa). These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be H). |
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Structure | [H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])[H] InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C10H18O |
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Average Molecular Weight | 154.2493 |
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Monoisotopic Molecular Weight | 154.135765198 |
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IUPAC Name | 4-tert-butylcyclohexan-1-one |
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Traditional Name | 4-tert-butylcyclohexan-1-one |
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CAS Registry Number | Not Available |
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SMILES | [H]C([H])([H])C(C([H])([H])[H])(C([H])([H])[H])C1([H])C([H])([H])C([H])([H])C(=O)C([H])([H])C1([H])[H] |
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InChI Identifier | InChI=1S/C10H18O/c1-10(2,3)8-4-6-9(11)7-5-8/h8H,4-7H2,1-3H3 |
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InChI Key | YKFKEYKJGVSEIX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
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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 | Cyclic ketones |
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Alternative Parents | |
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Substituents | - Cyclic 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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p-tert-Butylcyclohexanone,1TMS,isomer #1 | CC(C)(C)C1CC=C(O[Si](C)(C)C)CC1 | 1339.4 | Semi standard non polar | 33892256 | p-tert-Butylcyclohexanone,1TMS,isomer #1 | CC(C)(C)C1CC=C(O[Si](C)(C)C)CC1 | 1315.7 | Standard non polar | 33892256 | p-tert-Butylcyclohexanone,1TMS,isomer #1 | CC(C)(C)C1CC=C(O[Si](C)(C)C)CC1 | 1505.2 | Standard polar | 33892256 | p-tert-Butylcyclohexanone,1TBDMS,isomer #1 | CC(C)(C)C1CC=C(O[Si](C)(C)C(C)(C)C)CC1 | 1560.9 | Semi standard non polar | 33892256 | p-tert-Butylcyclohexanone,1TBDMS,isomer #1 | CC(C)(C)C1CC=C(O[Si](C)(C)C(C)(C)C)CC1 | 1491.0 | Standard non polar | 33892256 | p-tert-Butylcyclohexanone,1TBDMS,isomer #1 | CC(C)(C)C1CC=C(O[Si](C)(C)C(C)(C)C)CC1 | 1648.9 | Standard polar | 33892256 |
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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 - p-tert-Butylcyclohexanone EI-B (Non-derivatized) | splash10-0a4l-9000000000-c3620720df14df5e00ad | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - p-tert-Butylcyclohexanone EI-B (Non-derivatized) | splash10-0a4l-9000000000-c3620720df14df5e00ad | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-tert-Butylcyclohexanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4j-9100000000-0b9e219b3757405f8324 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-tert-Butylcyclohexanone 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 - p-tert-Butylcyclohexanone 10V, Positive-QTOF | splash10-0a4i-1900000000-11d359c4ed9e9374721d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 20V, Positive-QTOF | splash10-0a4j-7900000000-a11a0fd7cbb516853c41 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 40V, Positive-QTOF | splash10-05o1-9200000000-a973718bb66bb43c8819 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 10V, Negative-QTOF | splash10-0udi-0900000000-e5d8505c45dd490422e6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 20V, Negative-QTOF | splash10-0udi-0900000000-ce74892aa598fa217101 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 40V, Negative-QTOF | splash10-0fdx-9800000000-05a08abe54daba7cdc4c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 10V, Positive-QTOF | splash10-0a4i-9500000000-7c888c29d17632d7eaa7 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 20V, Positive-QTOF | splash10-0a4i-9100000000-5d6cc765b101938e7f69 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 40V, Positive-QTOF | splash10-0a4l-9000000000-bb4777596721de6d7144 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 10V, Negative-QTOF | splash10-0udi-0900000000-d2363ae8d4dbdcccda80 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 20V, Negative-QTOF | splash10-0udi-0900000000-d2363ae8d4dbdcccda80 | 2021-10-11 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-tert-Butylcyclohexanone 40V, Negative-QTOF | splash10-0udr-6900000000-63f25a3b42f21aa9500d | 2021-10-11 | 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, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-22 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-22 | 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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