Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2021-09-11 08:43:37 UTC |
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Update Date | 2021-09-26 23:03:21 UTC |
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HMDB ID | HMDB0251369 |
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Secondary Accession Numbers | None |
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Metabolite Identification |
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Common Name | 5,5-Dimethyl-1,3-cyclohexanedione |
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Description | 5,5-dimethylcyclohexane-1,3-dione belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. Based on a literature review very few articles have been published on 5,5-dimethylcyclohexane-1,3-dione. This compound has been identified in human blood as reported by (PMID: 31557052 ). 5,5-dimethyl-1,3-cyclohexanedione is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 5,5-Dimethyl-1,3-cyclohexanedione is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources. |
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Structure | InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3 |
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Synonyms | Value | Source |
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5,5-Dimethylcyclohexane-1,3-dione | MeSH |
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Chemical Formula | C8H12O2 |
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Average Molecular Weight | 140.182 |
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Monoisotopic Molecular Weight | 140.083729626 |
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IUPAC Name | 5,5-dimethylcyclohexane-1,3-dione |
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Traditional Name | medon |
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CAS Registry Number | Not Available |
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SMILES | CC1(C)CC(=O)CC(=O)C1 |
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InChI Identifier | InChI=1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3 |
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InChI Key | BADXJIPKFRBFOT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as beta-diketones. These are organic compounds containing two keto groups separated by a single carbon atom. |
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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 | Beta-diketones |
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Alternative Parents | |
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Substituents | - 1,3-diketone
- Cyclic ketone
- 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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5,5-Dimethyl-1,3-cyclohexanedione,1TMS,isomer #1 | CC1(C)CC(=O)C=C(O[Si](C)(C)C)C1 | 1414.6 | Semi standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,1TMS,isomer #1 | CC1(C)CC(=O)C=C(O[Si](C)(C)C)C1 | 1300.0 | Standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,1TMS,isomer #1 | CC1(C)CC(=O)C=C(O[Si](C)(C)C)C1 | 1473.9 | Standard polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,1TMS,isomer #2 | CC1(C)C=C(O[Si](C)(C)C)CC(=O)C1 | 1277.2 | Semi standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,1TMS,isomer #2 | CC1(C)C=C(O[Si](C)(C)C)CC(=O)C1 | 1311.5 | Standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,1TMS,isomer #2 | CC1(C)C=C(O[Si](C)(C)C)CC(=O)C1 | 1507.1 | Standard polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,2TMS,isomer #1 | CC1(C)C=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1 | 1406.1 | Semi standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,2TMS,isomer #1 | CC1(C)C=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1 | 1454.1 | Standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,2TMS,isomer #1 | CC1(C)C=C(O[Si](C)(C)C)C=C(O[Si](C)(C)C)C1 | 1598.6 | Standard polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,2TMS,isomer #2 | CC1(C)C=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)=C1 | 1402.4 | Semi standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,2TMS,isomer #2 | CC1(C)C=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)=C1 | 1431.3 | Standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,2TMS,isomer #2 | CC1(C)C=C(O[Si](C)(C)C)CC(O[Si](C)(C)C)=C1 | 1633.4 | Standard polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,1TBDMS,isomer #1 | CC1(C)CC(=O)C=C(O[Si](C)(C)C(C)(C)C)C1 | 1623.0 | Semi standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,1TBDMS,isomer #1 | CC1(C)CC(=O)C=C(O[Si](C)(C)C(C)(C)C)C1 | 1531.3 | Standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,1TBDMS,isomer #1 | CC1(C)CC(=O)C=C(O[Si](C)(C)C(C)(C)C)C1 | 1628.6 | Standard polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,1TBDMS,isomer #2 | CC1(C)C=C(O[Si](C)(C)C(C)(C)C)CC(=O)C1 | 1485.3 | Semi standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,1TBDMS,isomer #2 | CC1(C)C=C(O[Si](C)(C)C(C)(C)C)CC(=O)C1 | 1550.4 | Standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,1TBDMS,isomer #2 | CC1(C)C=C(O[Si](C)(C)C(C)(C)C)CC(=O)C1 | 1676.2 | Standard polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,2TBDMS,isomer #1 | CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1 | 1810.6 | Semi standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,2TBDMS,isomer #1 | CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1 | 1857.2 | Standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,2TBDMS,isomer #1 | CC1(C)C=C(O[Si](C)(C)C(C)(C)C)C=C(O[Si](C)(C)C(C)(C)C)C1 | 1860.7 | Standard polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,2TBDMS,isomer #2 | CC1(C)C=C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=C1 | 1822.5 | Semi standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,2TBDMS,isomer #2 | CC1(C)C=C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=C1 | 1863.3 | Standard non polar | 33892256 | 5,5-Dimethyl-1,3-cyclohexanedione,2TBDMS,isomer #2 | CC1(C)C=C(O[Si](C)(C)C(C)(C)C)CC(O[Si](C)(C)C(C)(C)C)=C1 | 1893.6 | 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 - 5,5-Dimethyl-1,3-cyclohexanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-db9cb4b4007afc1ab2a0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 5,5-Dimethyl-1,3-cyclohexanedione 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 - 5,5-Dimethyl-1,3-cyclohexanedione 10V, Positive-QTOF | splash10-0006-0900000000-d41053fdbc67045a0410 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-1,3-cyclohexanedione 20V, Positive-QTOF | splash10-0006-4900000000-344fc91d91e88921f1a2 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-1,3-cyclohexanedione 40V, Positive-QTOF | splash10-0ab9-9000000000-bc3134c646daa6a756a5 | 2019-02-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-1,3-cyclohexanedione 10V, Negative-QTOF | splash10-000i-0900000000-68c595a52bfa248d7e69 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-1,3-cyclohexanedione 20V, Negative-QTOF | splash10-000i-0900000000-8074ca8547af8813f0f0 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-1,3-cyclohexanedione 40V, Negative-QTOF | splash10-0006-9200000000-d42e2b811e1bd4338538 | 2019-02-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-1,3-cyclohexanedione 10V, Positive-QTOF | splash10-00di-6900000000-50f8dee81203efed5d41 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-1,3-cyclohexanedione 20V, Positive-QTOF | splash10-053u-9100000000-9355e933b4492d08e3c7 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-1,3-cyclohexanedione 40V, Positive-QTOF | splash10-0006-9000000000-8454734d4d70af5b1dfb | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-1,3-cyclohexanedione 10V, Negative-QTOF | splash10-000i-0900000000-a5734f49b62679635a5a | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-1,3-cyclohexanedione 20V, Negative-QTOF | splash10-000f-9600000000-07f4a30a773a69bf4a56 | 2021-10-12 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 5,5-Dimethyl-1,3-cyclohexanedione 40V, Negative-QTOF | splash10-0006-9000000000-d11753b6e005c6eee6ae | 2021-10-12 | 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) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-10-13 | Wishart Lab | View Spectrum |
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