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 | Flavouring ingredient |
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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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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 | This compound belongs to the class of organic compounds known as phenylacetic acid derivatives. These are compounds containing a phenylacetic acid moiety, which consists of a phenyl group substituted at the second position by an acetic acid. |
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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 | Phenylacetic acid derivatives |
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Direct Parent | Phenylacetic acid derivatives |
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Alternative Parents | |
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Substituents | - Phenylacetate
- Phenol ester
- Toluene
- Carboxylic acid ester
- Monocarboxylic acid or derivatives
- Carboxylic acid derivative
- 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 - Experimental |
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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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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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