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 17:49:57 UTC |
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Update Date | 2023-02-21 17:22:14 UTC |
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HMDB ID | HMDB0032468 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Phenylpropionaldehyde dimethyl acetal |
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Description | 2-Phenylpropionaldehyde dimethyl acetal 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-Phenylpropionaldehyde dimethyl acetal is an earthy, floral, and green tasting compound. Based on a literature review very few articles have been published on 2-Phenylpropionaldehyde dimethyl acetal. |
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Structure | InChI=1S/C11H16O2/c1-9(11(12-2)13-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3 |
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Synonyms | Not Available |
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Chemical Formula | C11H16O2 |
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Average Molecular Weight | 180.2435 |
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Monoisotopic Molecular Weight | 180.115029756 |
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IUPAC Name | (1,1-dimethoxypropan-2-yl)benzene |
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Traditional Name | (1,1-dimethoxypropan-2-yl)benzene |
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CAS Registry Number | 90-87-9 |
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SMILES | COC(OC)C(C)C1=CC=CC=C1 |
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InChI Identifier | InChI=1S/C11H16O2/c1-9(11(12-2)13-3)10-7-5-4-6-8-10/h4-9,11H,1-3H3 |
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InChI Key | UFOUDYPOSJJEDJ-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
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- 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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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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Spectra |
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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-Phenylpropionaldehyde dimethyl acetal EI-B (Non-derivatized) | splash10-004i-9100000000-b9de4d0d90a10aed6bd7 | 2017-09-12 | HMDB team, MONA, MassBank | View Spectrum | Experimental GC-MS | GC-MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal EI-B (Non-derivatized) | splash10-004i-9100000000-b9de4d0d90a10aed6bd7 | 2018-05-18 | HMDB team, MONA, MassBank | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-2900000000-dc6d60adf142dafff51d | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 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-Phenylpropionaldehyde dimethyl acetal 10V, Positive-QTOF | splash10-001i-0900000000-36d830233c96b6880284 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 20V, Positive-QTOF | splash10-001i-1900000000-ddf8b6523ed6926e34f4 | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 40V, Positive-QTOF | splash10-0a6r-8900000000-1c61d8ec148b9071ff0b | 2016-06-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 10V, Negative-QTOF | splash10-004i-0900000000-21b442a354d76e5ef08e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 20V, Negative-QTOF | splash10-004i-1900000000-8b2f33963ecaf890cd9a | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 40V, Negative-QTOF | splash10-004i-9400000000-272495ce593d96a7ed9e | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 10V, Positive-QTOF | splash10-0a4i-1900000000-e1eb4a5a72ce3110417b | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 20V, Positive-QTOF | splash10-0a4i-2900000000-d2e67aca5fd9e8136521 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 40V, Positive-QTOF | splash10-056r-3900000000-4cd416b5cfe593110821 | 2021-09-23 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 10V, Negative-QTOF | splash10-004i-0900000000-9c718775ac2678709bb9 | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 20V, Negative-QTOF | splash10-004i-9400000000-f682dcf4a3df6334ac3b | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Phenylpropionaldehyde dimethyl acetal 40V, Negative-QTOF | splash10-004i-9200000000-f0a6c65a09ae6a4b30a4 | 2021-09-25 | 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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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB010075 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 56128 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 62336 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1000031 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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