| Record Information |
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| Version | 2.0 |
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| Created at | 2022-04-29 06:33:23 UTC |
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| Updated at | 2022-04-29 06:33:23 UTC |
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| NP-MRD ID | NP0086204 |
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| Secondary Accession Numbers | None |
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| Natural Product Identification |
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| Common 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. Outside of the human body, 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. 2-Phenylethyl 2-methylpropanoate is found in Hypericum perforatum, Mentha spp. , Olea europea and Pelargonium endlicherianum. A carboxylic ester obtained by the formal condensation of 2-phenylethanol with isobutyric acid. |
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| Structure | 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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| Synonyms | | Value | 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 |
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| Chemical Formula | C12H16O2 |
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| Average Mass | 192.2542 Da |
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| Monoisotopic Mass | 192.11503 Da |
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| IUPAC Name | 2-phenylethyl 2-methylpropanoate |
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| Traditional Name | 2-phenylethyl 2-methylpropanoate |
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| CAS Registry Number | Not Available |
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| SMILES | CC(C)C(=O)OCCC1=CC=CC=C1 |
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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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| Experimental Spectra |
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| Not Available | | Predicted Spectra |
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| | Spectrum Type | Description | Depositor ID | Depositor Organization | Depositor | Deposition Date | View |
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| 1D NMR | 13C NMR Spectrum (1D, 25 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 252 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 50 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 75 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 101 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 126 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 151 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 176 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 201 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 13C NMR Spectrum (1D, 226 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum | | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | Wishart Lab | Wishart Lab | David Wishart | 2021-06-20 | View Spectrum |
| | Chemical Shift Submissions |
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| Not Available | | Species |
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| Species of Origin | |
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| Chemical Taxonomy |
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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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| Physical Properties |
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| State | Not Available |
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| Experimental Properties | | Property | Value | Reference |
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| Melting Point | Not Available | Not Available | | Boiling Point | Not Available | Not Available | | Water Solubility | Not Available | Not Available | | LogP | Not Available | Not Available |
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| Predicted Properties | |
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