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 22:31:14 UTC |
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Update Date | 2022-03-07 02:55:15 UTC |
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HMDB ID | HMDB0037278 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | Isoeugenol phenylacetate |
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Description | Isoeugenol phenylacetate belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. Isoeugenol phenylacetate is a sweet, cinnamon, and clove tasting compound. Based on a literature review very few articles have been published on Isoeugenol phenylacetate. |
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Structure | COC1=C(OC(=O)CC2=CC=CC=C2)C=CC(\C=C/C)=C1 InChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3- |
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Synonyms | Value | Source |
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Isoeugenol phenylacetic acid | Generator | 2-Methoxy-4-(1-propen-1-yl)phenyl phenylacetate | HMDB | 2-Methoxy-4-(1-propenyl)phenyl benzeneacetate | HMDB | 2-Methoxy-4-prop-1-enylphenyl phenylacetate | HMDB | 2-Methoxy-4-propenylphenyl phenylacetate | HMDB | 4-Propenylguaiacyl phenylacetate | HMDB | Acetic acid, phenyl-, 2-methoxy-4-propenylphenyl ester | HMDB | Benzeneacetic acid, 2-methoxy-4-(1-propen-1-yl)phenyl ester | HMDB | Benzeneacetic acid, 2-methoxy-4-(1-propenyl)phenyl ester | HMDB | FEMA 2477 | HMDB | Isoeugenyl alpha-toluate | HMDB | Isoeugenyl phenylacetate | HMDB | 2-Methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl 2-phenylacetic acid | Generator |
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Chemical Formula | C18H18O3 |
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Average Molecular Weight | 282.3337 |
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Monoisotopic Molecular Weight | 282.125594442 |
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IUPAC Name | 2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl 2-phenylacetate |
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Traditional Name | 2-methoxy-4-[(1Z)-prop-1-en-1-yl]phenyl 2-phenylacetate |
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CAS Registry Number | 120-24-1 |
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SMILES | COC1=C(OC(=O)CC2=CC=CC=C2)C=CC(\C=C/C)=C1 |
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InChI Identifier | InChI=1S/C18H18O3/c1-3-7-14-10-11-16(17(12-14)20-2)21-18(19)13-15-8-5-4-6-9-15/h3-12H,13H2,1-2H3/b7-3- |
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InChI Key | YYLCMLYMJHKLEJ-CLTKARDFSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as phenol esters. These are aromatic compounds containing a benzene ring substituted by a hydroxyl group and an ester group. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol esters |
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Sub Class | Not Available |
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Direct Parent | Phenol esters |
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Alternative Parents | |
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Substituents | - Phenol ester
- Phenoxy compound
- Anisole
- Methoxybenzene
- Styrene
- Phenol ether
- Alkyl aryl ether
- Monocyclic benzene moiety
- 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 - Isoeugenol phenylacetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9400000000-5a734023f6f9b6c573da | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - Isoeugenol phenylacetate 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 - Isoeugenol phenylacetate 10V, Positive-QTOF | splash10-00lr-0980000000-9b155456f0fa9f90c2ba | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoeugenol phenylacetate 20V, Positive-QTOF | splash10-014i-2910000000-e73b16b0421924c9dd7e | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoeugenol phenylacetate 40V, Positive-QTOF | splash10-0006-9600000000-bf803bb69b649b10af5d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoeugenol phenylacetate 10V, Negative-QTOF | splash10-001i-1790000000-9143af569a873fa658c7 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoeugenol phenylacetate 20V, Negative-QTOF | splash10-03yj-1920000000-c44b3549ee01ce0bf8ca | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoeugenol phenylacetate 40V, Negative-QTOF | splash10-014j-2900000000-2857b5abdd850d7f0628 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoeugenol phenylacetate 10V, Positive-QTOF | splash10-00lr-0960000000-434feb09d79ea554c8c6 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoeugenol phenylacetate 20V, Positive-QTOF | splash10-00lu-3930000000-a70d9ebc1ef1b5955712 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoeugenol phenylacetate 40V, Positive-QTOF | splash10-0006-9600000000-419044501cb1d838ee61 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoeugenol phenylacetate 10V, Negative-QTOF | splash10-001i-0190000000-a587719c6c430a65f08e | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoeugenol phenylacetate 20V, Negative-QTOF | splash10-001m-1590000000-b31e16ce276a64e9c625 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - Isoeugenol phenylacetate 40V, Negative-QTOF | splash10-0002-9420000000-67de1d8ec8fbbdb0e8f3 | 2021-09-25 | Wishart Lab | View Spectrum |
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