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 21:31:31 UTC |
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Update Date | 2023-02-21 17:25:21 UTC |
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HMDB ID | HMDB0036388 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 3-Phenylpropyl propanoate |
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Description | 3-Phenylpropyl propanoate belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 3-Phenylpropyl propanoate is a balsam, floral, and hyacinth tasting compound. Based on a literature review very few articles have been published on 3-Phenylpropyl propanoate. |
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Structure | InChI=1S/C12H16O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3 |
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Synonyms | Value | Source |
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3-Phenylpropyl propanoic acid | Generator | 1-Propanol, 3-phenyl-, propionate | HMDB | 3-Phenyl propyl propionate | HMDB | 3-Phenyl-1-propanol propionate | HMDB | 3-Phenylpropyl propionate | HMDB | Benzenepropanol, 1-propanoate | HMDB | beta -Phenylpropyl propionate | HMDB | FEMA 2897 | HMDB | Hydrocinnamyl propionate | HMDB | Phenylpropyl N-propionate | HMDB | Phenylpropyl propionate | HMDB |
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Chemical Formula | C12H16O2 |
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Average Molecular Weight | 192.2542 |
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Monoisotopic Molecular Weight | 192.115029756 |
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IUPAC Name | 3-phenylpropyl propanoate |
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Traditional Name | benzenepropanol, propanoate |
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CAS Registry Number | 122-74-7 |
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SMILES | CCC(=O)OCCCC1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C12H16O2/c1-2-12(13)14-10-6-9-11-7-4-3-5-8-11/h3-5,7-8H,2,6,9-10H2,1H3 |
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InChI Key | GTNCESCYZPMXCJ-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Benzene and substituted derivatives |
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Sub Class | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - Monocyclic benzene moiety
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen 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 | Not Available |
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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 - 3-Phenylpropyl propanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-054o-9200000000-00b5add339e9dde04a1f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Phenylpropyl propanoate GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 3-Phenylpropyl propanoate 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 - 3-Phenylpropyl propanoate 10V, Positive-QTOF | splash10-0006-4900000000-626ee284647fc492c183 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 20V, Positive-QTOF | splash10-066r-7900000000-78ab84b8170192494249 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 40V, Positive-QTOF | splash10-0a4l-9300000000-ce05a4f8a4bb2d1b8ff8 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 10V, Negative-QTOF | splash10-052f-6900000000-84cd187f595edc2085d3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 20V, Negative-QTOF | splash10-05fr-9300000000-2e9f31a59a4878357619 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 40V, Negative-QTOF | splash10-0a4i-9100000000-ff8ec212ba179e134562 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 10V, Negative-QTOF | splash10-0079-3900000000-be8aa10f7f0ed350434a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 20V, Negative-QTOF | splash10-0ab9-7900000000-54fe32b5f8846bf3597a | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 40V, Negative-QTOF | splash10-0ab9-9000000000-af91c547680b91589a9b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 10V, Positive-QTOF | splash10-00kf-7900000000-2e8edc29b7c7ce7fb230 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 20V, Positive-QTOF | splash10-00kf-7900000000-6b1a8b0207352bfc914c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 3-Phenylpropyl propanoate 40V, Positive-QTOF | splash10-0006-9100000000-ca8b2fb327d28933391c | 2021-09-22 | 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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