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 02:38:46 UTC |
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Update Date | 2023-02-21 17:28:32 UTC |
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HMDB ID | HMDB0041015 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Mercapto-2-butanone |
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Description | 4-Mercapto-2-butanone belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. 4-Mercapto-2-butanone is an onion and sulfurous tasting compound. Based on a literature review very few articles have been published on 4-Mercapto-2-butanone. |
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Structure | InChI=1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3 |
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Synonyms | Value | Source |
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1-Mercaptobutan-3-one | HMDB | 2-keto-4-Butanethiol | HMDB | 2-Thiahexan-5-one | HMDB | FEMA 3357 | HMDB | 4-Sulphanylbutan-2-one | Generator |
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Chemical Formula | C4H8OS |
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Average Molecular Weight | 104.171 |
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Monoisotopic Molecular Weight | 104.029585568 |
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IUPAC Name | 4-sulfanylbutan-2-one |
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Traditional Name | 4-sulfanylbutan-2-one |
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CAS Registry Number | 34619-12-0 |
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SMILES | CC(=O)CCS |
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InChI Identifier | InChI=1S/C4H8OS/c1-4(5)2-3-6/h6H,2-3H2,1H3 |
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InChI Key | LBFXPJUFQGXMJY-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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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 | Ketones |
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Alternative Parents | |
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Substituents | - Ketone
- Alkylthiol
- Organic oxide
- Hydrocarbon derivative
- Organosulfur 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 | |
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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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-Mercapto-2-butanone,1TMS,isomer #1 | CC(=O)CCS[Si](C)(C)C | 1120.9 | Semi standard non polar | 33892256 | 4-Mercapto-2-butanone,1TMS,isomer #1 | CC(=O)CCS[Si](C)(C)C | 1119.7 | Standard non polar | 33892256 | 4-Mercapto-2-butanone,1TMS,isomer #2 | CC(=CCS)O[Si](C)(C)C | 1079.4 | Semi standard non polar | 33892256 | 4-Mercapto-2-butanone,1TMS,isomer #2 | CC(=CCS)O[Si](C)(C)C | 1106.2 | Standard non polar | 33892256 | 4-Mercapto-2-butanone,1TMS,isomer #3 | C=C(CCS)O[Si](C)(C)C | 1081.9 | Semi standard non polar | 33892256 | 4-Mercapto-2-butanone,1TMS,isomer #3 | C=C(CCS)O[Si](C)(C)C | 1079.0 | Standard non polar | 33892256 | 4-Mercapto-2-butanone,2TMS,isomer #1 | CC(=CCS[Si](C)(C)C)O[Si](C)(C)C | 1346.3 | Semi standard non polar | 33892256 | 4-Mercapto-2-butanone,2TMS,isomer #1 | CC(=CCS[Si](C)(C)C)O[Si](C)(C)C | 1333.0 | Standard non polar | 33892256 | 4-Mercapto-2-butanone,2TMS,isomer #2 | C=C(CCS[Si](C)(C)C)O[Si](C)(C)C | 1311.7 | Semi standard non polar | 33892256 | 4-Mercapto-2-butanone,2TMS,isomer #2 | C=C(CCS[Si](C)(C)C)O[Si](C)(C)C | 1339.1 | Standard non polar | 33892256 | 4-Mercapto-2-butanone,1TBDMS,isomer #1 | CC(=O)CCS[Si](C)(C)C(C)(C)C | 1337.2 | Semi standard non polar | 33892256 | 4-Mercapto-2-butanone,1TBDMS,isomer #1 | CC(=O)CCS[Si](C)(C)C(C)(C)C | 1355.0 | Standard non polar | 33892256 | 4-Mercapto-2-butanone,1TBDMS,isomer #2 | CC(=CCS)O[Si](C)(C)C(C)(C)C | 1321.2 | Semi standard non polar | 33892256 | 4-Mercapto-2-butanone,1TBDMS,isomer #2 | CC(=CCS)O[Si](C)(C)C(C)(C)C | 1327.2 | Standard non polar | 33892256 | 4-Mercapto-2-butanone,1TBDMS,isomer #3 | C=C(CCS)O[Si](C)(C)C(C)(C)C | 1323.7 | Semi standard non polar | 33892256 | 4-Mercapto-2-butanone,1TBDMS,isomer #3 | C=C(CCS)O[Si](C)(C)C(C)(C)C | 1277.2 | Standard non polar | 33892256 | 4-Mercapto-2-butanone,2TBDMS,isomer #1 | CC(=CCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1792.1 | Semi standard non polar | 33892256 | 4-Mercapto-2-butanone,2TBDMS,isomer #1 | CC(=CCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1774.4 | Standard non polar | 33892256 | 4-Mercapto-2-butanone,2TBDMS,isomer #2 | C=C(CCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1751.3 | Semi standard non polar | 33892256 | 4-Mercapto-2-butanone,2TBDMS,isomer #2 | C=C(CCS[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1761.2 | 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 - 4-Mercapto-2-butanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-4fb4267b39edb7acfbe7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Mercapto-2-butanone GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Mercapto-2-butanone 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-Mercapto-2-butanone 10V, Positive-QTOF | splash10-0a4r-9600000000-ba141a64d8eedc143a3f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-butanone 20V, Positive-QTOF | splash10-052r-9300000000-d97959203c0bc07f0525 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-butanone 40V, Positive-QTOF | splash10-0udi-9000000000-50dbf6064db287d02e9f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-butanone 10V, Negative-QTOF | splash10-0udi-5900000000-6ed602fc62fa75788a9b | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-butanone 20V, Negative-QTOF | splash10-0udi-9800000000-a441c90d5af44c549176 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-butanone 40V, Negative-QTOF | splash10-001i-9000000000-8740421013c9b8d6c901 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-butanone 10V, Negative-QTOF | splash10-0udi-0900000000-f4640933970341f7ca97 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-butanone 20V, Negative-QTOF | splash10-001i-9100000000-0ec795f243ad45c72770 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-butanone 40V, Negative-QTOF | splash10-001i-9000000000-942ac689538269d6ca7b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-butanone 10V, Positive-QTOF | splash10-0abi-9500000000-38281f679b815db108d0 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-butanone 20V, Positive-QTOF | splash10-0006-9000000000-362672e3431cd48d40d7 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-butanone 40V, Positive-QTOF | splash10-0006-9000000000-b889d07579c23e910a47 | 2021-09-25 | 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+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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