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 17:42:21 UTC |
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Update Date | 2023-02-21 17:20:24 UTC |
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HMDB ID | HMDB0031329 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Butyl nitrite |
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Description | Butyl nitrite is found in animal foods. Butyl nitrite is a preservative for meats. Claimed not to generate nitrosamines as byproducts Amyl nitrite is employed medically to treat heart diseases such as angina and to treat cyanide poisoning. It is also used as an inhalant drug that induces a brief euphoria; whilst already intoxicated with stimulant drugs such as cocaine or ecstasy (see MDMA) the euphoric state intensifies and lasts for several minutes longer. Once some stimulative drugs wear off, a common side effect is a period of depression or anxiety, colloquially called a "come down"; amyl nitrite is sometimes used to "come up" again in order to stop the user from feeling lousy. Butyl nitrite is an alkyl nitrite made from butyl alcohol. It can be used as an antianginal. Butyl nitrite is also used recreationally as poppers |
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Structure | InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3 |
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Synonyms | Value | Source |
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Butyl ester OF nitrous acid | HMDB | N-Butyl nitrite | HMDB, MeSH | N-C4H9ONO | HMDB | NBN | HMDB | Nitrous acid, butyl ester | HMDB | Nitrous acid, N-butyl ester | HMDB | N-Butyl nitrite, 15N-labeled | MeSH, HMDB |
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Chemical Formula | C4H9NO2 |
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Average Molecular Weight | 103.1198 |
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Monoisotopic Molecular Weight | 103.063328537 |
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IUPAC Name | butyl nitrite |
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Traditional Name | butyl nitrite |
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CAS Registry Number | 544-16-1 |
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SMILES | CCCCON=O |
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InChI Identifier | InChI=1S/C4H9NO2/c1-2-3-4-7-5-6/h2-4H2,1H3 |
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InChI Key | JQJPBYFTQAANLE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as organic o-nitroso compounds. These are organic compounds containing a n-nitroso group -ON=O. |
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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 nitroso compounds |
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Direct Parent | Organic O-nitroso compounds |
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Alternative Parents | |
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Substituents | - Organic o-nitroso compound
- Alkyl nitrite
- Organic nitrite
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- 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 | 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 - Butyl nitrite GC-MS (Non-derivatized) - 70eV, Positive | splash10-06vl-9000000000-60606d4dbf82f88007db | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Butyl nitrite 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 - Butyl nitrite 10V, Positive-QTOF | splash10-0zfr-8900000000-e1313c313380813bcc07 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl nitrite 20V, Positive-QTOF | splash10-0a4i-9100000000-7a38f300a34930eb8750 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl nitrite 40V, Positive-QTOF | splash10-0a4l-9000000000-7451dcfde52132f82a8d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl nitrite 10V, Negative-QTOF | splash10-0udi-2900000000-19eecc20b814f985eb68 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl nitrite 20V, Negative-QTOF | splash10-0zfr-9500000000-db3a77751ebc808f3477 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl nitrite 40V, Negative-QTOF | splash10-000g-9000000000-bc9b4764dc8a20525551 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl nitrite 10V, Positive-QTOF | splash10-0a4i-9000000000-b4e932a5ebfdb66601cb | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl nitrite 20V, Positive-QTOF | splash10-0a4i-9000000000-a80e9b0fd0ed5ca6c528 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl nitrite 40V, Positive-QTOF | splash10-0a4i-9000000000-db8392b5b998f0490a67 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl nitrite 10V, Negative-QTOF | splash10-0udi-2900000000-0e854c5eae20c8f3cffc | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl nitrite 20V, Negative-QTOF | splash10-0002-9000000000-a0441e6336543cb88423 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Butyl nitrite 40V, Negative-QTOF | splash10-0002-9000000000-210d2a10319099076cf3 | 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) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | 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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