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 17:32:21 UTC |
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Update Date | 2023-02-21 17:19:12 UTC |
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HMDB ID | HMDB0029741 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine |
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Description | 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. Based on a literature review very few articles have been published on 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine. |
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Structure | COC1=NC(OC)=C(C)N=C1C(C)C InChI=1S/C10H16N2O2/c1-6(2)8-10(14-5)12-9(13-4)7(3)11-8/h6H,1-5H3 |
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Synonyms | Value | Source |
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2,6-Dimethoxy-3-methyl-5-(1-methylethyl)pyrazine, 9ci | HMDB |
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Chemical Formula | C10H16N2O2 |
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Average Molecular Weight | 196.2462 |
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Monoisotopic Molecular Weight | 196.121177766 |
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IUPAC Name | 2,6-dimethoxy-3-methyl-5-(propan-2-yl)pyrazine |
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Traditional Name | 2-isopropyl-3,5-dimethoxy-6-methylpyrazine |
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CAS Registry Number | 32021-42-4 |
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SMILES | COC1=NC(OC)=C(C)N=C1C(C)C |
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InChI Identifier | InChI=1S/C10H16N2O2/c1-6(2)8-10(14-5)12-9(13-4)7(3)11-8/h6H,1-5H3 |
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InChI Key | RPOATJOHCIPTNJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as methoxypyrazines. These are pyrazines containing a methoxyl group attached to the pyrazine ring. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Diazines |
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Sub Class | Pyrazines |
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Direct Parent | Methoxypyrazines |
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Alternative Parents | |
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Substituents | - Methoxypyrazine
- Alkyl aryl ether
- Heteroaromatic compound
- Azacycle
- Ether
- Organic nitrogen compound
- Organic oxygen compound
- Organopnictogen compound
- Hydrocarbon derivative
- Organooxygen compound
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 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 - 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine GC-MS (Non-derivatized) - 70eV, Positive | splash10-00ls-3900000000-04d62d499b291095560e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 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 - 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 10V, Positive-QTOF | splash10-0002-0900000000-7c2353843c2ed97e47a8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 20V, Positive-QTOF | splash10-00kb-0900000000-396d6baf3791ed61c64a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 40V, Positive-QTOF | splash10-00mo-9300000000-0361dc39eca7a8503fe3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 10V, Negative-QTOF | splash10-0002-0900000000-10db30bfb6f1c9805646 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 20V, Negative-QTOF | splash10-01pk-1900000000-b3492e7aa02783a95290 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 40V, Negative-QTOF | splash10-06di-9500000000-5a1bb82cbe7eec3cfe20 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 10V, Positive-QTOF | splash10-0002-0900000000-66d500718d4bcd187bbb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 20V, Positive-QTOF | splash10-0002-2900000000-f2039c1352a7514f9b14 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 40V, Positive-QTOF | splash10-05mn-9300000000-6d04a6e634eb033103b5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 10V, Negative-QTOF | splash10-0002-0900000000-cec2e5142ea6e675335c | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 20V, Negative-QTOF | splash10-0292-3900000000-adb7382cbd31cebd215e | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Isopropyl-3,5-dimethoxy-6-methylpyrazine 40V, Negative-QTOF | splash10-0ldi-9100000000-3304d71ec5dc2d5aa44e | 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) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-30 | 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]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | FELIX lab | View Spectrum |
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