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 18:22:39 UTC |
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Update Date | 2023-02-21 17:23:29 UTC |
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HMDB ID | HMDB0033629 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one |
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Description | xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one is found, on average, in the highest concentration within peppermints (Mentha X piperita). This could make XI-4-hydroxy-4-methyl-2-cyclohexen-1-one a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one. |
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Structure | InChI=1S/C7H10O2/c1-7(9)4-2-6(8)3-5-7/h2,4,9H,3,5H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C7H10O2 |
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Average Molecular Weight | 126.1531 |
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Monoisotopic Molecular Weight | 126.068079564 |
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IUPAC Name | 4-hydroxy-4-methylcyclohex-2-en-1-one |
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Traditional Name | 4-hydroxy-4-methylcyclohex-2-en-1-one |
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CAS Registry Number | Not Available |
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SMILES | CC1(O)CCC(=O)C=C1 |
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InChI Identifier | InChI=1S/C7H10O2/c1-7(9)4-2-6(8)3-5-7/h2,4,9H,3,5H2,1H3 |
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InChI Key | YYSUJSRMFRKVGC-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cyclohexenones. Cyclohexenones are compounds containing a cylohexenone moiety, which is a six-membered aliphatic ring that carries a ketone and has one endocyclic double bond. |
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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 | Cyclohexenones |
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Alternative Parents | |
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Substituents | - Cyclohexenone
- Tertiary alcohol
- Organic oxide
- Hydrocarbon derivative
- Alcohol
- 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 | 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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xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one,1TMS,isomer #1 | CC1(O[Si](C)(C)C)C=CC(=O)CC1 | 1316.6 | Semi standard non polar | 33892256 | xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one,1TMS,isomer #2 | CC1(O)C=CC(O[Si](C)(C)C)=CC1 | 1332.1 | Semi standard non polar | 33892256 | xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one,2TMS,isomer #1 | CC1(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=CC1 | 1418.5 | Semi standard non polar | 33892256 | xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one,2TMS,isomer #1 | CC1(O[Si](C)(C)C)C=CC(O[Si](C)(C)C)=CC1 | 1326.4 | Standard non polar | 33892256 | xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one,1TBDMS,isomer #1 | CC1(O[Si](C)(C)C(C)(C)C)C=CC(=O)CC1 | 1568.8 | Semi standard non polar | 33892256 | xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one,1TBDMS,isomer #2 | CC1(O)C=CC(O[Si](C)(C)C(C)(C)C)=CC1 | 1569.0 | Semi standard non polar | 33892256 | xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one,2TBDMS,isomer #1 | CC1(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=CC1 | 1861.0 | Semi standard non polar | 33892256 | xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one,2TBDMS,isomer #1 | CC1(O[Si](C)(C)C(C)(C)C)C=CC(O[Si](C)(C)C(C)(C)C)=CC1 | 1718.3 | 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 - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0bt9-9300000000-484ca742ec433f9ae713 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one GC-MS (1 TMS) - 70eV, Positive | splash10-00gi-9700000000-9b9abcc31285a2426e31 | 2017-10-06 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-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 - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one 10V, Positive-QTOF | splash10-0a6r-0900000000-fc11d9ad6fb045f4d874 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one 20V, Positive-QTOF | splash10-0a6r-3900000000-6f199d7846c0cd6327fa | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one 40V, Positive-QTOF | splash10-0a59-9100000000-aa88b1d820170d233f8b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one 10V, Negative-QTOF | splash10-004i-0900000000-f84af2bb81b614e4ecd8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one 20V, Negative-QTOF | splash10-004i-0900000000-79acc1542752ebea6b9a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one 40V, Negative-QTOF | splash10-002f-9200000000-6b91f8d4085bd7ea4540 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one 10V, Positive-QTOF | splash10-0a4i-3900000000-557df9ad64f6fa662f51 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one 20V, Positive-QTOF | splash10-0a4i-9200000000-c7029d13d1af75b4240d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one 40V, Positive-QTOF | splash10-0f6x-9000000000-c504e32eededa26bdd80 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one 10V, Negative-QTOF | splash10-004i-0900000000-738068b5fb20db20a035 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one 20V, Negative-QTOF | splash10-056r-2900000000-a5201ac002c19b3db5e4 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-4-Hydroxy-4-methyl-2-cyclohexen-1-one 40V, Negative-QTOF | splash10-05mo-9200000000-554db80dc60b2b9dfd57 | 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) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | 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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