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 19:57:28 UTC |
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Update Date | 2022-03-07 02:54:19 UTC |
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HMDB ID | HMDB0035018 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Phenylethyl 3-phenyl-2-propenoate |
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Description | 2-Phenylethyl 3-phenyl-2-propenoate belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. 2-Phenylethyl 3-phenyl-2-propenoate is a balsam, foliage, and heavy tasting compound. Based on a literature review very few articles have been published on 2-Phenylethyl 3-phenyl-2-propenoate. |
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Structure | O=C(OCCC1=CC=CC=C1)\C=C\C1=CC=CC=C1 InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+ |
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Synonyms | Value | Source |
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2-Phenylethyl 3-phenyl-2-propenoic acid | Generator | 2-Phenylethyl (2E)-3-phenyl-2-propenoate | HMDB | 2-Phenylethyl cinnamate | HMDB | 2-Propenoic acid, 3-phenyl-, 2-phenylethyl ester | HMDB | Benzylcarbinyl cinnamate | HMDB | beta -Phenethyl cinnamate | HMDB | beta -Phenylethyl cinnamate | HMDB | beta-Phenylethyl cinnamate | HMDB | Cinnamic acid, phenethyl ester | HMDB | Cinnamic acid, phenylethyl ester | HMDB | FEMA 2863 | HMDB | Phenethyl cinnamate | HMDB | Phenylethyl cinnamate | HMDB | 2-Phenylethyl (2E)-3-phenylprop-2-enoic acid | Generator |
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Chemical Formula | C17H16O2 |
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Average Molecular Weight | 252.3077 |
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Monoisotopic Molecular Weight | 252.115029756 |
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IUPAC Name | 2-phenylethyl (2E)-3-phenylprop-2-enoate |
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Traditional Name | 2-phenylethyl (2E)-3-phenylprop-2-enoate |
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CAS Registry Number | 103-53-7 |
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SMILES | O=C(OCCC1=CC=CC=C1)\C=C\C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C17H16O2/c18-17(12-11-15-7-3-1-4-8-15)19-14-13-16-9-5-2-6-10-16/h1-12H,13-14H2/b12-11+ |
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InChI Key | MJQVZIANGRDJBT-VAWYXSNFSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as cinnamic acid esters. These are compound containing an ester derivative of cinnamic acid. |
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Kingdom | Organic compounds |
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Super Class | Phenylpropanoids and polyketides |
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Class | Cinnamic acids and derivatives |
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Sub Class | Cinnamic acid esters |
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Direct Parent | Cinnamic acid esters |
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Alternative Parents | |
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Substituents | - Cinnamic acid ester
- Styrene
- Fatty acid ester
- Monocyclic benzene moiety
- Benzenoid
- Fatty acyl
- Enoate ester
- Alpha,beta-unsaturated carboxylic ester
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Hydrocarbon derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Carbonyl group
- 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 | Solid |
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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 - 2-Phenylethyl 3-phenyl-2-propenoate EI-B (Non-derivatized) | splash10-0udi-2900000000-1720b7e3472ad3e02bd8 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate EI-B (Non-derivatized) | splash10-0udi-2900000000-1720b7e3472ad3e02bd8 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0f6x-7910000000-1fd278fe728c653634b1 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate 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 - 2-Phenylethyl 3-phenyl-2-propenoate 10V, Positive-QTOF | splash10-0udi-0690000000-7f9e998ea1981f3233f3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate 20V, Positive-QTOF | splash10-0a59-0900000000-60c3dfef038d335f7d1d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate 40V, Positive-QTOF | splash10-0pdl-9800000000-4122139c82dbfabcbc68 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate 10V, Negative-QTOF | splash10-0ufr-0980000000-327d7cb7d0acf169e806 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate 20V, Negative-QTOF | splash10-0fba-0910000000-e42b0f0471e736512a74 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate 40V, Negative-QTOF | splash10-0fb9-3900000000-3c05da19664332ddd850 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate 10V, Positive-QTOF | splash10-0zfr-0790000000-68f88d07a981f8954d8a | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate 20V, Positive-QTOF | splash10-0zgi-0910000000-f18828a496fd9fc5faa0 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate 40V, Positive-QTOF | splash10-0pb9-2900000000-2dd3e55126834690907c | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate 10V, Negative-QTOF | splash10-0udi-0190000000-47a12eb97337c1c1ade1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate 20V, Negative-QTOF | splash10-0udi-5930000000-f6a6ba8c309e7d2b1fe1 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 3-phenyl-2-propenoate 40V, Negative-QTOF | splash10-0fb9-9700000000-8dc88860c660bde2bd4c | 2021-09-25 | Wishart Lab | View Spectrum |
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