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 23:21:28 UTC |
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Update Date | 2023-02-21 17:26:21 UTC |
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HMDB ID | HMDB0038072 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | xi-5-Acetyltetrahydro-2(3H)-furanone |
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Description | xi-5-Acetyltetrahydro-2(3H)-furanone belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom). xi-5-Acetyltetrahydro-2(3H)-furanone has been detected, but not quantified in, alcoholic beverages. This could make XI-5-acetyltetrahydro-2(3H)-furanone a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on xi-5-Acetyltetrahydro-2(3H)-furanone. |
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Structure | InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3 |
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Synonyms | Not Available |
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Chemical Formula | C6H8O3 |
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Average Molecular Weight | 128.1259 |
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Monoisotopic Molecular Weight | 128.047344122 |
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IUPAC Name | 5-acetyloxolan-2-one |
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Traditional Name | 5-acetyloxolan-2-one |
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CAS Registry Number | Not Available |
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SMILES | CC(=O)C1CCC(=O)O1 |
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InChI Identifier | InChI=1S/C6H8O3/c1-4(7)5-2-3-6(8)9-5/h5H,2-3H2,1H3 |
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InChI Key | AHLDCEZSQNGEFT-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alpha-acyloxy ketones. These are ketones that have an acyloxy substituent alpha to the carbonyl group. They have the general structure R4C(=O)OC(R2)(R3)C(R1)=O (R1=organyl, R4=H or organyl; R2,R3 = any atom). |
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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 | Alpha-acyloxy ketones |
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Alternative Parents | |
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Substituents | - Alpha-acyloxy ketone
- Gamma butyrolactone
- Tetrahydrofuran
- Lactone
- Ketone
- Carboxylic acid ester
- Oxacycle
- Organoheterocyclic compound
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxide
- Hydrocarbon derivative
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic heteromonocyclic 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 | |
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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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xi-5-Acetyltetrahydro-2(3H)-furanone,1TMS,isomer #1 | CC(O[Si](C)(C)C)=C1CCC(=O)O1 | 1386.7 | Semi standard non polar | 33892256 | xi-5-Acetyltetrahydro-2(3H)-furanone,1TMS,isomer #1 | CC(O[Si](C)(C)C)=C1CCC(=O)O1 | 1350.1 | Standard non polar | 33892256 | xi-5-Acetyltetrahydro-2(3H)-furanone,1TMS,isomer #2 | C=C(O[Si](C)(C)C)C1CCC(=O)O1 | 1325.7 | Semi standard non polar | 33892256 | xi-5-Acetyltetrahydro-2(3H)-furanone,1TMS,isomer #2 | C=C(O[Si](C)(C)C)C1CCC(=O)O1 | 1279.4 | Standard non polar | 33892256 | xi-5-Acetyltetrahydro-2(3H)-furanone,1TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC(=O)O1 | 1612.1 | Semi standard non polar | 33892256 | xi-5-Acetyltetrahydro-2(3H)-furanone,1TBDMS,isomer #1 | CC(O[Si](C)(C)C(C)(C)C)=C1CCC(=O)O1 | 1566.5 | Standard non polar | 33892256 | xi-5-Acetyltetrahydro-2(3H)-furanone,1TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC(=O)O1 | 1571.9 | Semi standard non polar | 33892256 | xi-5-Acetyltetrahydro-2(3H)-furanone,1TBDMS,isomer #2 | C=C(O[Si](C)(C)C(C)(C)C)C1CCC(=O)O1 | 1507.7 | 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 - xi-5-Acetyltetrahydro-2(3H)-furanone GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9000000000-3f20e5111f22be58b5b7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - xi-5-Acetyltetrahydro-2(3H)-furanone 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 - xi-5-Acetyltetrahydro-2(3H)-furanone 10V, Positive-QTOF | splash10-01t9-1900000000-b87446c231a4e2bbf189 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-5-Acetyltetrahydro-2(3H)-furanone 20V, Positive-QTOF | splash10-03fr-4900000000-655919eeff822e64a951 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-5-Acetyltetrahydro-2(3H)-furanone 40V, Positive-QTOF | splash10-0k96-9000000000-6d7acfb66bb0ee38cb87 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-5-Acetyltetrahydro-2(3H)-furanone 10V, Negative-QTOF | splash10-004i-2900000000-88347f28b3e0b18307b8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-5-Acetyltetrahydro-2(3H)-furanone 20V, Negative-QTOF | splash10-0040-9400000000-d3536619d86c70735db9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-5-Acetyltetrahydro-2(3H)-furanone 40V, Negative-QTOF | splash10-015c-9000000000-27a6ac076faaddc13ea8 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-5-Acetyltetrahydro-2(3H)-furanone 10V, Negative-QTOF | splash10-004i-7900000000-fda7b4e141737f13c430 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-5-Acetyltetrahydro-2(3H)-furanone 20V, Negative-QTOF | splash10-0006-9000000000-377ae9cde37c01ff9d20 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-5-Acetyltetrahydro-2(3H)-furanone 40V, Negative-QTOF | splash10-0006-9000000000-f1676447e5c08174a825 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-5-Acetyltetrahydro-2(3H)-furanone 10V, Positive-QTOF | splash10-0006-9100000000-5dc6842cbf2ac246a2c6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-5-Acetyltetrahydro-2(3H)-furanone 20V, Positive-QTOF | splash10-0006-9000000000-907675a0d48a6eb5803b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - xi-5-Acetyltetrahydro-2(3H)-furanone 40V, Positive-QTOF | splash10-0006-9000000000-96c665a4a6c1b798a12a | 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+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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