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 17:50:22 UTC |
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Update Date | 2023-02-21 17:22:19 UTC |
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HMDB ID | HMDB0032541 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one |
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Description | 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one, also known as damascone, belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one is a blackcurrant, floral, and fruity tasting compound. Based on a literature review a significant number of articles have been published on 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one. |
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Structure | C\C=C\C(=O)C1=C(C)CCCC1(C)C InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+ |
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Synonyms | Value | Source |
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Damascone | HMDB | alpha-Damascone | HMDB |
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Chemical Formula | C13H20O |
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Average Molecular Weight | 192.2973 |
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Monoisotopic Molecular Weight | 192.151415262 |
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IUPAC Name | (2E)-1-(2,6,6-trimethylcyclohex-1-en-1-yl)but-2-en-1-one |
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Traditional Name | damascone |
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CAS Registry Number | 35044-68-9 |
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SMILES | C\C=C\C(=O)C1=C(C)CCCC1(C)C |
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InChI Identifier | InChI=1S/C13H20O/c1-5-7-11(14)12-10(2)8-6-9-13(12,3)4/h5,7H,6,8-9H2,1-4H3/b7-5+ |
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InChI Key | BGTBFNDXYDYBEY-FNORWQNLSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as enones. Enones are compounds containing the enone functional group, with the structure RC(=O)CR'. |
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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 | Enones |
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Alternative Parents | |
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Substituents | - Enone
- Acryloyl-group
- 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 | |
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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 IndicesUnderivatized |
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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 - 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gkc-4900000000-f43a30febb042e2a67c2 | 2016-09-22 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-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 - 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one 10V, Positive-QTOF | splash10-0006-1900000000-f4246e1a7a0324097f17 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one 20V, Positive-QTOF | splash10-0fr6-7900000000-64f2890bef8111d8879e | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one 40V, Positive-QTOF | splash10-014l-9200000000-cd02edb59297970b0667 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one 10V, Negative-QTOF | splash10-0006-0900000000-7aa0b052ddabf7a4ce02 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one 20V, Negative-QTOF | splash10-0006-2900000000-3fcb681c59ac29a57e7b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one 40V, Negative-QTOF | splash10-0kg7-4900000000-4dd3757fd6b10276e71a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one 10V, Negative-QTOF | splash10-0006-0900000000-3fd2c06baba7e6049d2f | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one 20V, Negative-QTOF | splash10-00di-0900000000-1d8e8b890d12d7183795 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one 40V, Negative-QTOF | splash10-00di-8900000000-5ce7f14d11529753693a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one 10V, Positive-QTOF | splash10-01bc-0900000000-bc6e2f8dcbaa2f10a5e9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one 20V, Positive-QTOF | splash10-00fr-2900000000-8d3a7447fec3cb667010 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(2,6,6-Trimethylcyclohex-1-enyl)but-2-en-4-one 40V, Positive-QTOF | splash10-05gl-8900000000-caab6f92a3aee373a59b | 2021-09-24 | 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) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, H2O, predicted) | 2022-08-20 | 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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