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 17:42:19 UTC |
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Update Date | 2023-02-21 17:20:22 UTC |
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HMDB ID | HMDB0031323 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Butenenitrile |
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Description | 3-Butenenitrile, also known as allylnitrile or allyl cyanide, belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. 3-Butenenitrile has been detected, but not quantified in, a few different foods, such as brassicas, cabbages (Brassica oleracea var. capitata), and cauliflowers (Brassica oleracea var. botrytis). This could make 3-butenenitrile a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3-Butenenitrile. |
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Structure | InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2 |
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Synonyms | Value | Source |
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Allylnitrile | MeSH | Allyl cyanide | MeSH | 1-Butene-4-nitrile | HMDB | 2-Butenol-1 | HMDB | 3-Butenenitrile, 9ci | HMDB | 3-Butenonitrile | HMDB | 3-Butenylnitrile | HMDB | 3-cyano-1-Propene | HMDB | 3-Cyanopropene | HMDB | Allylkyanid | HMDB | beta -Butenonitrile | HMDB | beta-Butenonitrile | HMDB | But-3-enenitrile | HMDB | CH2=chch2cn | HMDB | Propene-3-nitrile | HMDB | Vinyl-acetonitrile | HMDB | Vinylacetonitrile | HMDB | 3-Butenenitrile | MeSH |
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Chemical Formula | C4H5N |
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Average Molecular Weight | 67.0892 |
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Monoisotopic Molecular Weight | 67.042199165 |
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IUPAC Name | but-3-enenitrile |
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Traditional Name | 3-butenenitrile |
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CAS Registry Number | 109-75-1 |
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SMILES | C=CCC#N |
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InChI Identifier | InChI=1S/C4H5N/c1-2-3-4-5/h2H,1,3H2 |
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InChI Key | SJNALLRHIVGIBI-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as nitriles. Nitriles are compounds having the structure RC#N; thus C-substituted derivatives of hydrocyanic acid, HC#N. |
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Kingdom | Organic compounds |
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Super Class | Organic nitrogen compounds |
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Class | Organonitrogen compounds |
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Sub Class | Organic cyanides |
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Direct Parent | Nitriles |
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Alternative Parents | |
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Substituents | - Nitrile
- Carbonitrile
- Organopnictogen compound
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic 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 | Liquid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | -87 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | 0.40 | 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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Experimental GC-MS | GC-MS Spectrum - 3-Butenenitrile EI-B (Non-derivatized) | splash10-00kf-9000000000-78553adc971891094d3f | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3-Butenenitrile EI-B (Non-derivatized) | splash10-000f-9000000000-574ce4c69ef2a03bee74 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3-Butenenitrile CI-B (Non-derivatized) | splash10-014i-9000000000-ff910f72e8aa25ddec58 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3-Butenenitrile EI-B (Non-derivatized) | splash10-00kf-9000000000-78553adc971891094d3f | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3-Butenenitrile EI-B (Non-derivatized) | splash10-000f-9000000000-574ce4c69ef2a03bee74 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 3-Butenenitrile CI-B (Non-derivatized) | splash10-014i-9000000000-ff910f72e8aa25ddec58 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Butenenitrile GC-MS (Non-derivatized) - 70eV, Positive | splash10-00or-9000000000-c5dcef50509f36c72f73 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Butenenitrile 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-Butenenitrile 10V, Positive-QTOF | splash10-014i-9000000000-7967f28daca590d2acfa | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Butenenitrile 20V, Positive-QTOF | splash10-0udi-9000000000-61e8cdf2e5e5372b1633 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Butenenitrile 40V, Positive-QTOF | splash10-0udl-9000000000-c90ed41dd0a7e01769df | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Butenenitrile 10V, Negative-QTOF | splash10-014i-9000000000-cd7ab112ebad280fce5d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Butenenitrile 20V, Negative-QTOF | splash10-014i-9000000000-05a261382bd414ce0bc4 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Butenenitrile 40V, Negative-QTOF | splash10-00kr-9000000000-f9f7e158e4bcaa9b3499 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Butenenitrile 10V, Positive-QTOF | splash10-0006-9000000000-6ade1f7ecf96b68dced3 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Butenenitrile 20V, Positive-QTOF | splash10-0006-9000000000-3d0d18d63bb83c514e3e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Butenenitrile 40V, Positive-QTOF | splash10-0006-9000000000-d32688003e499127a939 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Butenenitrile 10V, Negative-QTOF | splash10-014i-9000000000-3f070060c5785123e18c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Butenenitrile 20V, Negative-QTOF | splash10-03xr-9000000000-7ce093dea880fe085241 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Butenenitrile 40V, Negative-QTOF | splash10-03di-9000000000-0ee60c9aeec3b9f35bad | 2021-09-25 | 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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