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 03:15:27 UTC |
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Update Date | 2022-03-07 02:57:04 UTC |
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HMDB ID | HMDB0041564 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | p-Tolyl phenylacetate |
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Description | p-Tolyl 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. p-Tolyl phenylacetate is an animal, honey, and hyacinth tasting compound. Based on a literature review very few articles have been published on p-Tolyl phenylacetate. |
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Structure | CC1=CC=C(OC(=O)CC2=CC=CC=C2)C=C1 InChI=1S/C15H14O2/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3 |
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Synonyms | Value | Source |
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p-Tolyl phenylacetic acid | Generator | 4-Methylphenyl benzeneacetate | HMDB | 4-Methylphenyl phenylacetate | HMDB | Acetic acid, phenyl-, P-tolyl ester | HMDB | Acetic acid, phenyl-, P-tolyl ester (6ci,7ci,8ci) | HMDB | Benzeneacetic acid, 4-methylphenyl ester | HMDB | FEMA 3077 | HMDB | P-Cresyl alpha -toluate | HMDB | P-Cresyl alpha-toluate | HMDB | P-Cresyl phenylacetate | HMDB | P-Methylphenyl alpha-toluate | HMDB | P-Methylphenyl phenylacetate | HMDB | P-Tolyl alpha -toluate | HMDB | P-Tolyl alpha-toluate | HMDB | Phenylacetic acid P-cresyl ester | HMDB | Phenylacetic acid, P-tolyl ester | HMDB |
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Chemical Formula | C15H14O2 |
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Average Molecular Weight | 226.275 |
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Monoisotopic Molecular Weight | 226.099379691 |
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IUPAC Name | 4-methylphenyl 2-phenylacetate |
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Traditional Name | 4-methylphenyl phenylacetate |
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CAS Registry Number | 101-94-0 |
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SMILES | CC1=CC=C(OC(=O)CC2=CC=CC=C2)C=C1 |
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InChI Identifier | InChI=1S/C15H14O2/c1-12-7-9-14(10-8-12)17-15(16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3 |
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InChI Key | OJEQSSJFSNLMLB-UHFFFAOYSA-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
- Toluene
- 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 | Solid |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | | Show more...
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized | Show more...
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Spectra |
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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 - p-Tolyl phenylacetate EI-B (Non-derivatized) | splash10-014l-9700000000-76bc90418ec85695d94a | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - p-Tolyl phenylacetate EI-B (Non-derivatized) | splash10-014l-9700000000-76bc90418ec85695d94a | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Tolyl phenylacetate GC-MS (Non-derivatized) - 70eV, Positive | splash10-054o-8910000000-bebc47ffddf3d6ae03c3 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - p-Tolyl 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 - p-Tolyl phenylacetate 10V, Positive-QTOF | splash10-004i-1690000000-0fc179be4e6ca1bb9784 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 20V, Positive-QTOF | splash10-066r-2910000000-47863ea584a6ebfd2f5d | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 40V, Positive-QTOF | splash10-0693-9500000000-f9745d4c1d1ed5aeb32f | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 10V, Negative-QTOF | splash10-004i-0590000000-f650d45ef7438852e151 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 20V, Negative-QTOF | splash10-0a4i-0930000000-dc55709bbfdc01367240 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 40V, Negative-QTOF | splash10-0a4i-4900000000-3e50c4dad651e31a7655 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 10V, Positive-QTOF | splash10-004i-3390000000-571a6305071de33d51b8 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 20V, Positive-QTOF | splash10-0006-9730000000-16aeac782e4d84b78cf1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 40V, Positive-QTOF | splash10-0006-9200000000-ec677e39a7b458044fc4 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 10V, Negative-QTOF | splash10-0a6r-0980000000-bacb5b8d0eb3880b9110 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 20V, Negative-QTOF | splash10-0a4i-0900000000-bf59f0dd4bb1e8e2a918 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - p-Tolyl phenylacetate 40V, Negative-QTOF | splash10-0a4i-9800000000-0ce52edcf13fe3332ef3 | 2021-09-22 | Wishart Lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB021553 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 54958 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 60997 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1003971 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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