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 17:49:46 UTC |
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Update Date | 2023-02-21 17:22:08 UTC |
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HMDB ID | HMDB0032430 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-(Methylthio)-2-pentanone |
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Description | 4-(Methylthio)-2-pentanone, also known as 4-(methylsulphanyl)pentan-2-one, 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. Based on a literature review a small amount of articles have been published on 4-(Methylthio)-2-pentanone. |
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Structure | InChI=1S/C6H12OS/c1-5(7)4-6(2)8-3/h6H,4H2,1-3H3 |
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Synonyms | Value | Source |
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4-(Methylsulphanyl)pentan-2-one | HMDB |
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Chemical Formula | C6H12OS |
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Average Molecular Weight | 132.224 |
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Monoisotopic Molecular Weight | 132.060885696 |
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IUPAC Name | 4-(methylsulfanyl)pentan-2-one |
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Traditional Name | 4-(methylsulfanyl)pentan-2-one |
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CAS Registry Number | 143764-28-7 |
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SMILES | CSC(C)CC(C)=O |
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InChI Identifier | InChI=1S/C6H12OS/c1-5(7)4-6(2)8-3/h6H,4H2,1-3H3 |
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InChI Key | PNJBGQMNUMZADU-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 | 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 IndicesUnderivatizedDerivatizedDerivative Name / Structure | SMILES | Kovats RI Value | Column Type | Reference |
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4-(Methylthio)-2-pentanone,1TMS,isomer #1 | CSC(C)C=C(C)O[Si](C)(C)C | 1194.6 | Semi standard non polar | 33892256 | 4-(Methylthio)-2-pentanone,1TMS,isomer #1 | CSC(C)C=C(C)O[Si](C)(C)C | 1206.6 | Standard non polar | 33892256 | 4-(Methylthio)-2-pentanone,1TMS,isomer #2 | C=C(CC(C)SC)O[Si](C)(C)C | 1190.5 | Semi standard non polar | 33892256 | 4-(Methylthio)-2-pentanone,1TMS,isomer #2 | C=C(CC(C)SC)O[Si](C)(C)C | 1227.0 | Standard non polar | 33892256 | 4-(Methylthio)-2-pentanone,1TBDMS,isomer #1 | CSC(C)C=C(C)O[Si](C)(C)C(C)(C)C | 1429.1 | Semi standard non polar | 33892256 | 4-(Methylthio)-2-pentanone,1TBDMS,isomer #1 | CSC(C)C=C(C)O[Si](C)(C)C(C)(C)C | 1434.4 | Standard non polar | 33892256 | 4-(Methylthio)-2-pentanone,1TBDMS,isomer #2 | C=C(CC(C)SC)O[Si](C)(C)C(C)(C)C | 1418.1 | Semi standard non polar | 33892256 | 4-(Methylthio)-2-pentanone,1TBDMS,isomer #2 | C=C(CC(C)SC)O[Si](C)(C)C(C)(C)C | 1448.1 | 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-pentanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-37787b34ea17a1471333 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-(Methylthio)-2-pentanone 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-pentanone 10V, Positive-QTOF | splash10-00lr-2900000000-88b38961d2b8b0a7f061 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 20V, Positive-QTOF | splash10-014i-9600000000-803f604c3767fb16e284 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 40V, Positive-QTOF | splash10-00kb-9100000000-bfa8cd03a81ea5928e7e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 10V, Negative-QTOF | splash10-001i-9700000000-67be7033dd1976d528f8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 20V, Negative-QTOF | splash10-001s-9100000000-4cc1e287eb9d778ee200 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 40V, Negative-QTOF | splash10-0002-9000000000-10b693bfae235a2f3bcc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 10V, Positive-QTOF | splash10-00n3-9100000000-a4ef75b72912b398b294 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 20V, Positive-QTOF | splash10-00kf-9000000000-fc0cefe738b0034330e1 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 40V, Positive-QTOF | splash10-0005-9000000000-4b43e21cf2a10c947ed5 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 10V, Negative-QTOF | splash10-0002-9000000000-8e4daba1ad82378b2ffa | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-(Methylthio)-2-pentanone 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-pentanone 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 | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-25 | 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+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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