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 01:12:27 UTC |
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Update Date | 2023-02-21 17:27:06 UTC |
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HMDB ID | HMDB0039680 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3,5,5-Trimethyl-1,2-cyclopentanedione |
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Description | 3,5,5-Trimethyl-1,2-cyclopentanedione 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. 3,5,5-Trimethyl-1,2-cyclopentanedione has been detected, but not quantified in, a few different foods, such as arabica coffees (Coffea arabica), coffee and coffee products, and robusta coffees (Coffea canephora). This could make 3,5,5-trimethyl-1,2-cyclopentanedione a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 3,5,5-Trimethyl-1,2-cyclopentanedione. |
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Structure | InChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h5H,4H2,1-3H3 |
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Synonyms | Value | Source |
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2-Hydroxy-3,5,5-trimethyl-2-cyclo-pentenone | HMDB | 2-Hydroxy-3,5,5-trimethyl-2-cyclopenten-1-one, 9ci | HMDB |
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Chemical Formula | C8H12O2 |
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Average Molecular Weight | 140.1797 |
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Monoisotopic Molecular Weight | 140.083729628 |
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IUPAC Name | 3,3,5-trimethylcyclopentane-1,2-dione |
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Traditional Name | 3,3,5-trimethylcyclopentane-1,2-dione |
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CAS Registry Number | 53263-56-2 |
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SMILES | CC1CC(C)(C)C(=O)C1=O |
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InChI Identifier | InChI=1S/C8H12O2/c1-5-4-8(2,3)7(10)6(5)9/h5H,4H2,1-3H3 |
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InChI Key | GGXVKCBZJYLSCZ-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 | |
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Physical Properties |
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State | Solid |
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Experimental Molecular Properties | |
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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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3,5,5-Trimethyl-1,2-cyclopentanedione,1TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C(=O)C(C)(C)C1 | 1249.3 | Semi standard non polar | 33892256 | 3,5,5-Trimethyl-1,2-cyclopentanedione,1TMS,isomer #1 | CC1=C(O[Si](C)(C)C)C(=O)C(C)(C)C1 | 1177.8 | Standard non polar | 33892256 | 3,5,5-Trimethyl-1,2-cyclopentanedione,1TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)C1 | 1476.8 | Semi standard non polar | 33892256 | 3,5,5-Trimethyl-1,2-cyclopentanedione,1TBDMS,isomer #1 | CC1=C(O[Si](C)(C)C(C)(C)C)C(=O)C(C)(C)C1 | 1393.2 | 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 - 3,5,5-Trimethyl-1,2-cyclopentanedione GC-MS (Non-derivatized) - 70eV, Positive | splash10-056u-9200000000-61635fdee10363b297e0 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3,5,5-Trimethyl-1,2-cyclopentanedione 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 - 3,5,5-Trimethyl-1,2-cyclopentanedione 10V, Positive-QTOF | splash10-0006-1900000000-6511d8d19bd8f1310571 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,5-Trimethyl-1,2-cyclopentanedione 20V, Positive-QTOF | splash10-0006-9800000000-ace3258466b43558aa93 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,5-Trimethyl-1,2-cyclopentanedione 40V, Positive-QTOF | splash10-05nf-9000000000-25009ac65af98f674bec | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,5-Trimethyl-1,2-cyclopentanedione 10V, Negative-QTOF | splash10-000i-0900000000-c1316bcee802636f3445 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,5-Trimethyl-1,2-cyclopentanedione 20V, Negative-QTOF | splash10-000i-1900000000-c30c1eb9d37514ce185b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,5-Trimethyl-1,2-cyclopentanedione 40V, Negative-QTOF | splash10-0awi-9400000000-7cd824e2e620c0cb32ae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,5-Trimethyl-1,2-cyclopentanedione 10V, Positive-QTOF | splash10-000x-4900000000-84629fdaa73819ce9f3e | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,5-Trimethyl-1,2-cyclopentanedione 20V, Positive-QTOF | splash10-059x-9200000000-9042624330b82b7869ea | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,5-Trimethyl-1,2-cyclopentanedione 40V, Positive-QTOF | splash10-0006-9000000000-733fa84191f55d58bb16 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,5-Trimethyl-1,2-cyclopentanedione 10V, Negative-QTOF | splash10-000i-0900000000-a5734f49b62679635a5a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,5-Trimethyl-1,2-cyclopentanedione 20V, Negative-QTOF | splash10-01q0-5900000000-7dd1842f6987a542fadb | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3,5,5-Trimethyl-1,2-cyclopentanedione 40V, Negative-QTOF | splash10-059i-9800000000-e509b13d0833f90607dc | 2021-09-22 | 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, D2O, predicted) | 2021-09-24 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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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