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 19:55:37 UTC |
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Update Date | 2023-02-21 17:24:32 UTC |
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HMDB ID | HMDB0034990 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Methoxybenzyl propanoate |
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Description | 4-Methoxybenzyl propanoate belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. 4-Methoxybenzyl propanoate is an anisic, cherry, and fruity tasting compound. Based on a literature review very few articles have been published on 4-Methoxybenzyl propanoate. |
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Structure | InChI=1S/C11H14O3/c1-3-11(12)14-8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3 |
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Synonyms | Value | Source |
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4-Methoxybenzyl propanoic acid | Generator | 4-Methoxybenzenemethanol propanoate | HMDB | 4-Methoxybenzenemethyl propanoate | HMDB | 4-Methoxybenzyl propionate | HMDB | Anisyl propionate | HMDB | Benzenemethanol, 4-methoxy-, 1-propanoate | HMDB | Benzenemethanol, 4-methoxy-, propanoate | HMDB | Benzyl alcohol, P-methoxy-, propionate | HMDB | Benzyl alcohol, P-methoxy-, propionate (8ci) | HMDB | FEMA 2102 | HMDB | P-Methoxybenzyl propionate | HMDB | Propionic acid, P-methoxybenzyl ester | HMDB | Propionic acid, P-methoxybenzyl ester (6ci) | HMDB | (4-Methoxyphenyl)methyl propanoic acid | Generator |
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Chemical Formula | C11H14O3 |
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Average Molecular Weight | 194.2271 |
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Monoisotopic Molecular Weight | 194.094294314 |
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IUPAC Name | (4-methoxyphenyl)methyl propanoate |
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Traditional Name | (4-methoxyphenyl)methyl propanoate |
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CAS Registry Number | 7549-33-9 |
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SMILES | CCC(=O)OCC1=CC=C(OC)C=C1 |
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InChI Identifier | InChI=1S/C11H14O3/c1-3-11(12)14-8-9-4-6-10(13-2)7-5-9/h4-7H,3,8H2,1-2H3 |
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InChI Key | YWIJRJQYADFRTL-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as benzyloxycarbonyls. These are organic compounds containing a carbonyl group substituted with a benzyloxyl group. |
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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 | Benzyloxycarbonyls |
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Direct Parent | Benzyloxycarbonyls |
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Alternative Parents | |
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Substituents | - Benzyloxycarbonyl
- Phenoxy compound
- Anisole
- Methoxybenzene
- Phenol ether
- Alkyl aryl ether
- Carboxylic acid ester
- Carboxylic acid derivative
- Monocarboxylic acid or derivatives
- Ether
- Organic oxygen compound
- Organooxygen compound
- Carbonyl group
- 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 | 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 - 4-Methoxybenzyl propanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-00di-5900000000-60430b49d611f25a5cfc | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Methoxybenzyl 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 - 4-Methoxybenzyl propanoate 10V, Positive-QTOF | splash10-0002-3900000000-ace5745ed1bae6e50826 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 20V, Positive-QTOF | splash10-0a4i-9600000000-ec642a88642b777cd1cf | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 40V, Positive-QTOF | splash10-0a4i-9400000000-7201d1dda811e68473ae | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 10V, Negative-QTOF | splash10-052f-4900000000-8d41837b455d4281466c | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 20V, Negative-QTOF | splash10-0a4i-6900000000-34cbabdd6d6ffb735863 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 40V, Negative-QTOF | splash10-0a4i-9400000000-15ab62bbb60c6f196ebc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 10V, Negative-QTOF | splash10-00di-9000000000-a18665b48b96b6efae4c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 20V, Negative-QTOF | splash10-00di-9000000000-91f1bc5d9d66b11084c6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 40V, Negative-QTOF | splash10-05fr-9100000000-2f92351ffdeaea9230e8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 10V, Positive-QTOF | splash10-00di-1900000000-358bba4917b9ec9516e3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 20V, Positive-QTOF | splash10-00di-4900000000-91a295f8c4b113ff150b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Methoxybenzyl propanoate 40V, Positive-QTOF | splash10-0096-9400000000-815b34d380ea5e9ac43b | 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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