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 17:49:28 UTC |
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Update Date | 2023-02-21 17:21:59 UTC |
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HMDB ID | HMDB0032376 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Mercapto-2-pentanone |
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Description | 4-Mercapto-2-pentanone, also known as 4-mercaptopentan-2-ol or 4-sulphanylpentan-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 very few articles have been published on 4-Mercapto-2-pentanone. |
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Structure | InChI=1S/C5H10OS/c1-4(6)3-5(2)7/h5,7H,3H2,1-2H3 |
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Synonyms | Value | Source |
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(p-Carboxyphenyl)(purin-6-ylthio)-mercury | HMDB | 4-Mercaptopentan-2-ol | HMDB | 4-Mercaptopentan-2-one | HMDB | p-[(Purin-6-ylthio)mercuri]-benzoic acid | HMDB | 4-Sulphanylpentan-2-one | HMDB |
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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-sulfanylpentan-2-one |
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Traditional Name | 4-sulfanylpentan-2-one |
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CAS Registry Number | 92585-08-5 |
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SMILES | CC(S)CC(C)=O |
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InChI Identifier | InChI=1S/C5H10OS/c1-4(6)3-5(2)7/h5,7H,3H2,1-2H3 |
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InChI Key | KHIPEWLRUGVKIC-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 | 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-Mercapto-2-pentanone,1TMS,isomer #1 | CC(=O)CC(C)S[Si](C)(C)C | 1136.6 | Semi standard non polar | 33892256 | 4-Mercapto-2-pentanone,1TMS,isomer #1 | CC(=O)CC(C)S[Si](C)(C)C | 1128.6 | Standard non polar | 33892256 | 4-Mercapto-2-pentanone,1TMS,isomer #2 | CC(=CC(C)S)O[Si](C)(C)C | 1091.7 | Semi standard non polar | 33892256 | 4-Mercapto-2-pentanone,1TMS,isomer #2 | CC(=CC(C)S)O[Si](C)(C)C | 1166.0 | Standard non polar | 33892256 | 4-Mercapto-2-pentanone,1TMS,isomer #3 | C=C(CC(C)S)O[Si](C)(C)C | 1098.7 | Semi standard non polar | 33892256 | 4-Mercapto-2-pentanone,1TMS,isomer #3 | C=C(CC(C)S)O[Si](C)(C)C | 1133.5 | Standard non polar | 33892256 | 4-Mercapto-2-pentanone,2TMS,isomer #1 | CC(=CC(C)S[Si](C)(C)C)O[Si](C)(C)C | 1345.8 | Semi standard non polar | 33892256 | 4-Mercapto-2-pentanone,2TMS,isomer #1 | CC(=CC(C)S[Si](C)(C)C)O[Si](C)(C)C | 1346.2 | Standard non polar | 33892256 | 4-Mercapto-2-pentanone,2TMS,isomer #2 | C=C(CC(C)S[Si](C)(C)C)O[Si](C)(C)C | 1311.5 | Semi standard non polar | 33892256 | 4-Mercapto-2-pentanone,2TMS,isomer #2 | C=C(CC(C)S[Si](C)(C)C)O[Si](C)(C)C | 1371.2 | Standard non polar | 33892256 | 4-Mercapto-2-pentanone,1TBDMS,isomer #1 | CC(=O)CC(C)S[Si](C)(C)C(C)(C)C | 1369.9 | Semi standard non polar | 33892256 | 4-Mercapto-2-pentanone,1TBDMS,isomer #1 | CC(=O)CC(C)S[Si](C)(C)C(C)(C)C | 1373.2 | Standard non polar | 33892256 | 4-Mercapto-2-pentanone,1TBDMS,isomer #2 | CC(=CC(C)S)O[Si](C)(C)C(C)(C)C | 1327.7 | Semi standard non polar | 33892256 | 4-Mercapto-2-pentanone,1TBDMS,isomer #2 | CC(=CC(C)S)O[Si](C)(C)C(C)(C)C | 1393.4 | Standard non polar | 33892256 | 4-Mercapto-2-pentanone,1TBDMS,isomer #3 | C=C(CC(C)S)O[Si](C)(C)C(C)(C)C | 1334.0 | Semi standard non polar | 33892256 | 4-Mercapto-2-pentanone,1TBDMS,isomer #3 | C=C(CC(C)S)O[Si](C)(C)C(C)(C)C | 1338.5 | Standard non polar | 33892256 | 4-Mercapto-2-pentanone,2TBDMS,isomer #1 | CC(=CC(C)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1795.6 | Semi standard non polar | 33892256 | 4-Mercapto-2-pentanone,2TBDMS,isomer #1 | CC(=CC(C)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1801.2 | Standard non polar | 33892256 | 4-Mercapto-2-pentanone,2TBDMS,isomer #2 | C=C(CC(C)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1756.8 | Semi standard non polar | 33892256 | 4-Mercapto-2-pentanone,2TBDMS,isomer #2 | C=C(CC(C)S[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C | 1802.2 | 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-pentanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9100000000-67ee89a4af9eaf0b5323 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Mercapto-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-Mercapto-2-pentanone 10V, Positive-QTOF | splash10-0gb9-4900000000-31b2aa9e4a0db0903879 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-pentanone 20V, Positive-QTOF | splash10-0gb9-6900000000-3f0a95a335476fd96168 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-pentanone 40V, Positive-QTOF | splash10-014l-9000000000-713adb305891ca46960d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-pentanone 10V, Negative-QTOF | splash10-0159-8900000000-b2e32ea2da838e8443a3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-pentanone 20V, Negative-QTOF | splash10-0159-9500000000-7d73a5e46e4919ef518f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-pentanone 40V, Negative-QTOF | splash10-001i-9000000000-7682c50bfc764abc8c51 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-pentanone 10V, Negative-QTOF | splash10-001i-9200000000-f4d68ecec3d159e1ee51 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-pentanone 20V, Negative-QTOF | splash10-00lr-9300000000-a75a1e24bbcde40aea44 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-pentanone 40V, Negative-QTOF | splash10-0a59-9000000000-b33d6a904dfd5862ff28 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-pentanone 10V, Positive-QTOF | splash10-03y0-9200000000-95c892677ef2792b1fde | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-pentanone 20V, Positive-QTOF | splash10-01ox-9000000000-da3e67613a885545cb4b | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Mercapto-2-pentanone 40V, Positive-QTOF | splash10-0006-9000000000-5934ca1212c814f8953f | 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) | 2021-09-25 | Wishart Lab | View Spectrum | 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, 1000 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, 200 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, 300 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, 400 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, 500 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, 600 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, 700 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, 800 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, 900 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 |
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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