Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:15:46 UTC |
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Update date | 2015-07-21 06:53:58 UTC |
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Primary ID | FDB021553 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB 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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CAS Number | 101-94-0 |
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Structure | |
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Synonyms | Synonym | 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 | Acetic acid, phenyl-, p-tolyl ester | biospider | Acetic acid, phenyl-, p-tolyl ester (6CI,7CI,8CI) | biospider | Cresyl alpha-toluate, p- | biospider | Cresyl phenylacetate, p- | biospider | Methylphenyl alpha-toluate, p- | biospider | Methylphenyl phenylacetate, p- | biospider | P-cresyl α-toluate | biospider | P-cresyl phenylacetate | biospider | P-tolyl α-toluate | biospider | p-Tolyl phenylacetate | db_source | Phenylacetic acid p-cresyl ester | biospider | Phenylacetic acid, p-tolyl ester | biospider | Tolyl alpha-toluate, p- | biospider |
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Predicted Properties | |
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Chemical Formula | C15H14O2 |
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IUPAC name | 4-methylphenyl 2-phenylacetate |
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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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Isomeric SMILES | CC1=CC=C(OC(=O)CC2=CC=CC=C2)C=C1 |
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Average Molecular Weight | 226.275 |
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Monoisotopic Molecular Weight | 226.099379691 |
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Classification |
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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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Disposition | Biological location: Source: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 79.62%; H 6.24%; O 14.14% | DFC |
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Melting Point | Mp 76° (EtOH) | DFC |
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Boiling Point | Bp 310° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | p-Tolyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-014l-9700000000-76bc90418ec85695d94a | Spectrum | GC-MS | p-Tolyl phenylacetate, non-derivatized, GC-MS Spectrum | splash10-014l-9700000000-76bc90418ec85695d94a | Spectrum | Predicted GC-MS | p-Tolyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-054o-8910000000-bebc47ffddf3d6ae03c3 | Spectrum | Predicted GC-MS | p-Tolyl phenylacetate, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-1690000000-0fc179be4e6ca1bb9784 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-066r-2910000000-47863ea584a6ebfd2f5d | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0693-9500000000-f9745d4c1d1ed5aeb32f | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-004i-0590000000-f650d45ef7438852e151 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0930000000-dc55709bbfdc01367240 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-4900000000-3e50c4dad651e31a7655 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-3390000000-571a6305071de33d51b8 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9730000000-16aeac782e4d84b78cf1 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9200000000-ec677e39a7b458044fc4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a6r-0980000000-bacb5b8d0eb3880b9110 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-bf59f0dd4bb1e8e2a918 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4i-9800000000-0ce52edcf13fe3332ef3 | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 54958 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 60997 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB41564 |
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CRC / DFC (Dictionary of Food Compounds) ID | FDG02-B:PBK07-S |
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EAFUS ID | 3696 |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1003971 |
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SuperScent ID | Not Available |
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Wikipedia ID | Not Available |
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Phenol-Explorer Metabolite ID | Not Available |
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Duplicate IDS | Not Available |
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Old DFC IDS | Not Available |
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Associated Foods |
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Food | Content Range | Average | Reference |
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Food | | | Reference |
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Biological Effects and Interactions |
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Health Effects / Bioactivities | Not Available |
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Enzymes | Not Available |
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Pathways | Not Available |
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Metabolism | Not Available |
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Biosynthesis | Not Available |
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Organoleptic Properties |
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Flavours | Flavor | Citations |
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animal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| rose |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| honey |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| narcissus |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| lily |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| hyacinth |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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Files |
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MSDS | Not Available |
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References |
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Synthesis Reference | Not Available |
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General Reference | Not Available |
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Content Reference | |
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