Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:49 UTC |
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Update date | 2019-11-27 17:24:45 UTC |
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Primary ID | FDB013620 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Phenylethyl 2-methylpropanoate |
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Description | 2-Phenylethyl 2-methylpropanoate, also known as beta-phenylethyl isobutyrate or benzylcarbinol isobutyrate, belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. 2-Phenylethyl 2-methylpropanoate is an extremely weak basic (essentially neutral) compound (based on its pKa). 2-Phenylethyl 2-methylpropanoate is a floral, fruity, and pastry tasting compound. 2-Phenylethyl 2-methylpropanoate has been detected, but not quantified in, several different foods, such as alcoholic beverages, beverages, fruits, and herbs and spices. This could make 2-phenylethyl 2-methylpropanoate a potential biomarker for the consumption of these foods. |
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CAS Number | 103-48-0 |
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Structure | |
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Synonyms | Synonym | Source |
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Benzylcarbinol isobutyrate | ChEBI | beta-Phenylethyl isobutyrate | ChEBI | Benzylcarbinol isobutyric acid | Generator | b-Phenylethyl isobutyrate | Generator | b-Phenylethyl isobutyric acid | Generator | beta-Phenylethyl isobutyric acid | Generator | Β-phenylethyl isobutyrate | Generator | Β-phenylethyl isobutyric acid | Generator | 2-Phenylethyl 2-methylpropanoic acid | Generator | 2-Phenylethyl 2-methylpropionate | HMDB | 2-Phenylethyl isobutanoate | HMDB | 2-Phenylethyl isobutyrate | HMDB | Benzylcarbinyl 2-methylpropanoate | HMDB | Benzylcarbinyl isobutyrate | HMDB | beta -Phenylethyl isobutyrate | HMDB | FEMA 2862 | HMDB | Phenethyl 2-methylpropanoate | HMDB | Phenethyl 2-methylpropionate | HMDB | Phenylethyl 2-methylpropanoate | HMDB | Phenylethyl isobutyrate | HMDB | Phenethyl isobutyric acid | Generator | β-phenylethyl isobutyrate | biospider | 2-Phenylethyl 2-methylpropanoate | db_source | Beta-phenylethyl isobutyrate | biospider |
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Predicted Properties | |
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Chemical Formula | C12H16O2 |
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IUPAC name | 2-phenylethyl 2-methylpropanoate |
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InChI Identifier | InChI=1S/C12H16O2/c1-10(2)12(13)14-9-8-11-6-4-3-5-7-11/h3-7,10H,8-9H2,1-2H3 |
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InChI Key | JDQVBGQWADMTAM-UHFFFAOYSA-N |
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Isomeric SMILES | CC(C)C(=O)OCCC1=CC=CC=C1 |
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Average Molecular Weight | 192.2542 |
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Monoisotopic Molecular Weight | 192.115029756 |
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Classification |
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Description | belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene. |
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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 | Not Available |
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Direct Parent | Benzene and substituted derivatives |
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Alternative Parents | |
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Substituents | - 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 | |
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Ontology |
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Disposition | Route of exposure: Biological location: Source: |
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Role | 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 74.97%; H 8.39%; O 16.64% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp 230° | 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 | d 1 | DFC |
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Refractive Index | n20D 1.4870 | DFC |
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Spectra |
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Spectra | |
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External Links |
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ChemSpider ID | 7372 |
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ChEMBL ID | CHEMBL3184929 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 7655 |
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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 | HMDB35015 |
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CRC / DFC (Dictionary of Food Compounds) ID | HDT74-H:JFP37-O |
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EAFUS ID | 2967 |
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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 | rw1010071 |
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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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floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- 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.
| tea |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| peach |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| pastry |
- 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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