Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 01:48:11 UTC |
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Update Date | 2023-02-21 17:28:05 UTC |
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HMDB ID | HMDB0040268 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Ethyl 3-oxo-3-phenylpropanoate |
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Description | Ethyl 3-oxo-3-phenylpropanoate belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. Ethyl 3-oxo-3-phenylpropanoate is a sweet, acetophenone, and bitter tasting compound. Based on a literature review very few articles have been published on Ethyl 3-oxo-3-phenylpropanoate. |
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Structure | CCOC(=O)CC(=O)C1=CC=CC=C1 InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
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Synonyms | Value | Source |
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Ethyl 3-oxo-3-phenylpropanoic acid | Generator | 1-Ethoxy-3-phenylpropane-1,3-dione | HMDB | 3-oxo,3-PHENYL-propanoIC ACID,ethyl ester | HMDB | Acetic acid, benzoyl-, ethyl ester | HMDB | Benzenepropanoic acid, beta-oxo-, ethyl ester | HMDB | Benzoylacetic acid ethyl ester | HMDB | Benzoylacetic acid, ethyl ester | HMDB | Ethyl 3-oxo-3-phenylpropionate | HMDB | Ethyl 3-phenyl-3-oxopropanoate | HMDB | Ethyl benzoyl acetate | HMDB | Ethyl benzoylacetate | HMDB | Ethyl beta-oxobenzenepropanoate | HMDB | FEMA 2423 | HMDB |
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Chemical Formula | C11H12O3 |
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Average Molecular Weight | 192.2112 |
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Monoisotopic Molecular Weight | 192.07864425 |
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IUPAC Name | ethyl 3-oxo-3-phenylpropanoate |
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Traditional Name | ethyl benzoylacetate |
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CAS Registry Number | 94-02-0 |
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SMILES | CCOC(=O)CC(=O)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C11H12O3/c1-2-14-11(13)8-10(12)9-6-4-3-5-7-9/h3-7H,2,8H2,1H3 |
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InChI Key | GKKZMYDNDDMXSE-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as alkyl-phenylketones. These are aromatic compounds containing a ketone substituted by one alkyl group, and a phenyl group. |
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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 | Alkyl-phenylketones |
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Alternative Parents | |
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Substituents | - Alkyl-phenylketone
- Benzoyl
- Aryl alkyl ketone
- Beta-keto acid
- Fatty acid ester
- Monocyclic benzene moiety
- Fatty acyl
- Benzenoid
- 1,3-dicarbonyl compound
- Keto acid
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic 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 | 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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Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl 3-oxo-3-phenylpropanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-3900000000-2dbccd06400330834c16 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Ethyl 3-oxo-3-phenylpropanoate 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 - Ethyl 3-oxo-3-phenylpropanoate 10V, Positive-QTOF | splash10-0006-1900000000-e43781da67735dc72505 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 3-oxo-3-phenylpropanoate 20V, Positive-QTOF | splash10-052b-3900000000-3d299b530b2aa1c9d517 | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 3-oxo-3-phenylpropanoate 40V, Positive-QTOF | splash10-0pbc-9600000000-a44288d3df4cfba5c67b | 2016-08-02 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 3-oxo-3-phenylpropanoate 10V, Negative-QTOF | splash10-0007-1900000000-00e1c4cd4b1bf7d8d612 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 3-oxo-3-phenylpropanoate 20V, Negative-QTOF | splash10-00kb-6900000000-9c2e25c0eaf2c6e44e70 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 3-oxo-3-phenylpropanoate 40V, Negative-QTOF | splash10-05oy-9400000000-45bf3558c1be86788d7f | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 3-oxo-3-phenylpropanoate 10V, Negative-QTOF | splash10-00kf-1900000000-22cf77027e7f3e819a64 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 3-oxo-3-phenylpropanoate 20V, Negative-QTOF | splash10-016u-9800000000-543f6a69e1dba188ea2f | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 3-oxo-3-phenylpropanoate 40V, Negative-QTOF | splash10-002f-9200000000-01b993924dea6f9f53ca | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 3-oxo-3-phenylpropanoate 10V, Positive-QTOF | splash10-00kg-2900000000-78fc97bfb5fc2e54fee0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 3-oxo-3-phenylpropanoate 20V, Positive-QTOF | splash10-0a4i-2900000000-bcb2486eb946aea06d4d | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Ethyl 3-oxo-3-phenylpropanoate 40V, Positive-QTOF | splash10-004i-9100000000-c0481b5a3ae960b5453a | 2021-09-23 | 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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