Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 19:57:18 UTC |
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Update Date | 2023-02-21 17:24:33 UTC |
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HMDB ID | HMDB0035015 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Phenylethyl 2-methylpropanoate |
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Description | 2-Phenylethyl 2-methylpropanoate, also known as b-phenylethyl isobutyric acid 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 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. 2-Phenylethyl 2-methylpropanoate is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites. Based on a literature review a small amount of articles have been published on 2-Phenylethyl 2-methylpropanoate. |
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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 Molecular Weight | 192.2542 |
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Monoisotopic Molecular Weight | 192.115029756 |
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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 | 103-48-0 |
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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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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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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 | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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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 - 2-Phenylethyl 2-methylpropanoate EI-B (Non-derivatized) | splash10-0udi-8900000000-03330b63424030d17f57 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Phenylethyl 2-methylpropanoate EI-B (Non-derivatized) | splash10-0udi-8900000000-03330b63424030d17f57 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Phenylethyl 2-methylpropanoate GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-3958c848ca8a5c028e96 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Phenylethyl 2-methylpropanoate 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 - 2-Phenylethyl 2-methylpropanoate 10V, Positive-QTOF | splash10-0006-3900000000-acc8b5ba9ab79523d92c | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 20V, Positive-QTOF | splash10-0abc-7900000000-f38c5d494c22d4193be4 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 40V, Positive-QTOF | splash10-0596-9200000000-800819fa0672376dca4b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 10V, Negative-QTOF | splash10-0006-3900000000-1fc10b6f2d5b6e1b00c5 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 20V, Negative-QTOF | splash10-000i-9300000000-383022b5ed8e1509c990 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 40V, Negative-QTOF | splash10-000i-9000000000-d162245dca74b6749cdc | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 10V, Positive-QTOF | splash10-0a4i-2900000000-11a1cdd14d4a0b7e7ed7 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 20V, Positive-QTOF | splash10-0a4l-9700000000-b1b90e662a7aa5c25b71 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 40V, Positive-QTOF | splash10-0a4l-9700000000-2222b573e282781c63a6 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 10V, Negative-QTOF | splash10-000i-9100000000-1252e49b29f595e81026 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 20V, Negative-QTOF | splash10-0079-9000000000-41523e260f98ae53101d | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylethyl 2-methylpropanoate 40V, Negative-QTOF | splash10-00dl-9000000000-958129936ecc9303f95a | 2021-09-24 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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