Record Information |
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Version | 5.0 |
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Status | Detected but not Quantified |
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Creation Date | 2012-09-11 17:41:38 UTC |
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Update Date | 2023-02-21 17:20:03 UTC |
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HMDB ID | HMDB0031209 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ethenyl acetate |
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Description | Ethenyl acetate, also known as 1-acetoxyethylene or vinyl ethanoate, belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group. Ethenyl acetate is formally rated as a possible carcinogen (by IARC 2B) and is also a potentially toxic compound. Based on a literature review very few articles have been published on Ethenyl acetate. |
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Structure | InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3 |
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Synonyms | Value | Source |
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1-Acetoxyethylene | ChEBI | Acetic acid ethenyl ester | ChEBI | Acetic acid vinyl ester | ChEBI | Acetoxyethene | ChEBI | Essigsaeurevinylester | ChEBI | Ethenyl ethanoate | ChEBI | Vinyl ethanoate | ChEBI | Vinylacetat | ChEBI | Vinylazetat | ChEBI | Acetate ethenyl ester | Generator | Acetate vinyl ester | Generator | Ethenyl ethanoic acid | Generator | Vinyl ethanoic acid | Generator | Ethenyl acetic acid | Generator | CH3CO2CH=ch2 | HMDB | Ethenyl acetate, 9ci | HMDB | Everflex 81l | HMDB | Unocal 76 res 6206 | HMDB | Unocal 76 res S-55 | HMDB | VAC | HMDB | Vinile | HMDB | Vinnapas a 50 | HMDB | Vinyl acetate | HMDB | Vinyl ester OF acetic acid | HMDB | Vinyle | HMDB | Vinyl acetic acid | Generator | Polyvinyl acetic acid | Generator |
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Chemical Formula | C4H6O2 |
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Average Molecular Weight | 86.0892 |
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Monoisotopic Molecular Weight | 86.036779436 |
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IUPAC Name | ethenyl acetate |
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Traditional Name | vinyl acetate |
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CAS Registry Number | 108-05-4 |
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SMILES | CC(=O)OC=C |
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InChI Identifier | InChI=1S/C4H6O2/c1-3-6-4(2)5/h3H,1H2,2H3 |
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InChI Key | XTXRWKRVRITETP-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as enol esters. These are ester derivatives of enols. They have the general formula RC=COC(=O)R' where R, R' = H or organyl group. |
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Kingdom | Organic compounds |
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Super Class | Organic acids and derivatives |
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Class | Carboxylic acids and derivatives |
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Sub Class | Carboxylic acid derivatives |
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Direct Parent | Enol esters |
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Alternative Parents | |
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Substituents | - Enol ester
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Carbonyl group
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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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 | Not Available |
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Physical Properties |
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State | Liquid |
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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 IndicesUnderivatized |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Experimental GC-MS | GC-MS Spectrum - Ethenyl acetate EI-B (Non-derivatized) | splash10-0006-9000000000-822a98d017022e0d3838 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - Ethenyl acetate EI-B (Non-derivatized) | splash10-0006-9000000000-822a98d017022e0d3838 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethenyl acetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-004l-9000000000-efacbe718d07a50f11e2 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethenyl acetate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-56392ad33ca543d33d88 | 2014-09-20 | Not Available | 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 - Ethenyl acetate 10V, Positive-QTOF | splash10-000i-9000000000-d776c53a3326ee70036f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethenyl acetate 20V, Positive-QTOF | splash10-000j-9000000000-4f9f09bebb037ead2596 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethenyl acetate 40V, Positive-QTOF | splash10-0006-9000000000-4857aaa8b1d954975761 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethenyl acetate 10V, Negative-QTOF | splash10-000i-9000000000-78aa34f58b412b0f8a68 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethenyl acetate 20V, Negative-QTOF | splash10-000l-9000000000-319f0beb68805dd151ce | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethenyl acetate 40V, Negative-QTOF | splash10-052f-9000000000-3f182f981ecef4fccacd | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethenyl acetate 10V, Negative-QTOF | splash10-052u-9000000000-55c887457fca16fe9537 | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethenyl acetate 20V, Negative-QTOF | splash10-0a4i-9000000000-c01bbbf5bed889264ddb | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethenyl acetate 40V, Negative-QTOF | splash10-0a4l-9000000000-8dffcb2ec574f759bccc | 2021-09-21 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethenyl acetate 10V, Positive-QTOF | splash10-0007-9000000000-9db6245185c535efb6f9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethenyl acetate 20V, Positive-QTOF | splash10-0006-9000000000-65cd2a9c556e657f8c10 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethenyl acetate 40V, Positive-QTOF | splash10-0006-9000000000-98a0bebf5c7f9fa794e2 | 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) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | Wishart Lab | View Spectrum | Predicted 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | 2021-09-16 | 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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