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 17:42:17 UTC |
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Update Date | 2023-02-21 17:20:21 UTC |
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HMDB ID | HMDB0031316 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-(Methylthio)-2-butanone |
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Description | 4-(Methylthio)-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-(Methylthio)-2-butanone is a sweet, earthy, and fruit tasting compound. Based on a literature review very few articles have been published on 4-(Methylthio)-2-butanone. |
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Structure | InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3 |
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Synonyms | Value | Source |
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4-(methylthio)-2-Butanone, 8ci | HMDB | 4-(methylthio)Butan-2-one | HMDB | 4-methylthio-2-Butanone | HMDB | FEMA 3375 | HMDB | 4-(Methylsulphanyl)butan-2-one | Generator |
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Chemical Formula | C5H10OS |
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Average Molecular Weight | 118.197 |
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Monoisotopic Molecular Weight | 118.045235632 |
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IUPAC Name | 4-(methylsulfanyl)butan-2-one |
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Traditional Name | 4-(methylsulfanyl)butan-2-one |
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CAS Registry Number | 34047-39-7 |
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SMILES | CSCCC(C)=O |
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InChI Identifier | InChI=1S/C5H10OS/c1-5(6)3-4-7-2/h3-4H2,1-2H3 |
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InChI Key | DRGHCRKOWMAZAO-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
- Dialkylthioether
- Sulfenyl compound
- Thioether
- 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-(Methylthio)-2-butanone,1TMS,isomer #1 | CSCC=C(C)O[Si](C)(C)C | 1179.0 | Semi standard non polar | 33892256 | 4-(Methylthio)-2-butanone,1TMS,isomer #1 | CSCC=C(C)O[Si](C)(C)C | 1140.5 | Standard non polar | 33892256 | 4-(Methylthio)-2-butanone,1TMS,isomer #2 | C=C(CCSC)O[Si](C)(C)C | 1164.7 | Semi standard non polar | 33892256 | 4-(Methylthio)-2-butanone,1TMS,isomer #2 | C=C(CCSC)O[Si](C)(C)C | 1153.5 | Standard non polar | 33892256 | 4-(Methylthio)-2-butanone,1TBDMS,isomer #1 | CSCC=C(C)O[Si](C)(C)C(C)(C)C | 1398.3 | Semi standard non polar | 33892256 | 4-(Methylthio)-2-butanone,1TBDMS,isomer #1 | CSCC=C(C)O[Si](C)(C)C(C)(C)C | 1363.1 | Standard non polar | 33892256 | 4-(Methylthio)-2-butanone,1TBDMS,isomer #2 | C=C(CCSC)O[Si](C)(C)C(C)(C)C | 1374.5 | Semi standard non polar | 33892256 | 4-(Methylthio)-2-butanone,1TBDMS,isomer #2 | C=C(CCSC)O[Si](C)(C)C(C)(C)C | 1366.5 | 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-(Methylthio)-2-butanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-3ad64d0e787d879ae880 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(Methylthio)-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-(Methylthio)-2-butanone 10V, Positive-QTOF | splash10-0gb9-1900000000-671adb9e848b9dbcd1be | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 20V, Positive-QTOF | splash10-0uxr-6900000000-a14561617da80a592748 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 40V, Positive-QTOF | splash10-0zfr-9100000000-e7fd7d96005979220cbf | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 10V, Negative-QTOF | splash10-014j-9700000000-832bdf56a362df604333 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 20V, Negative-QTOF | splash10-0002-9100000000-1d5acd0a7e9bc05360b7 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 40V, Negative-QTOF | splash10-0002-9000000000-c96d0f478fbb7d63a11d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 10V, Positive-QTOF | splash10-03di-9300000000-3865fbf1179f20c962e9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 20V, Positive-QTOF | splash10-01ox-9000000000-088fc1f621ae5ab61d91 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 40V, Positive-QTOF | splash10-03dl-9000000000-ed3daf759d4f6511dfd9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 10V, Negative-QTOF | splash10-0002-9400000000-30dca07fa10e11e52c95 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 20V, Negative-QTOF | splash10-0002-9000000000-e1d92d2a30bee517d754 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-butanone 40V, Negative-QTOF | splash10-0002-9000000000-e1d92d2a30bee517d754 | 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, D2O, predicted) | 2021-09-30 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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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