Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:11 UTC |
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Update date | 2015-07-20 22:33:38 UTC |
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Primary ID | FDB010556 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1,1-Dimethoxy-2-phenylethane |
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Description | 1,1-Dimethoxy-2-phenylethane 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. 1,1-Dimethoxy-2-phenylethane is a bitter, earthy, and floral tasting compound. Based on a literature review very few articles have been published on 1,1-Dimethoxy-2-phenylethane. |
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CAS Number | 101-48-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H14O2 |
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IUPAC name | (2,2-dimethoxyethyl)benzene |
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InChI Identifier | InChI=1S/C10H14O2/c1-11-10(12-2)8-9-6-4-3-5-7-9/h3-7,10H,8H2,1-2H3 |
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InChI Key | WNJSKZBEWNVKGU-UHFFFAOYSA-N |
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Isomeric SMILES | COC(CC1=CC=CC=C1)OC |
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Average Molecular Weight | 166.217 |
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Monoisotopic Molecular Weight | 166.099379692 |
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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
- 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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Disposition | Source: Biological location: |
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Role | Industrial application: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | 1,1-Dimethoxy-2-phenylethane, non-derivatized, GC-MS Spectrum | splash10-004i-9100000000-d5f5d18ae8fc6a82df92 | Spectrum | GC-MS | 1,1-Dimethoxy-2-phenylethane, non-derivatized, GC-MS Spectrum | splash10-004i-9100000000-d5f5d18ae8fc6a82df92 | Spectrum | Predicted GC-MS | 1,1-Dimethoxy-2-phenylethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9300000000-4679022272a68e57e099 | Spectrum | Predicted GC-MS | 1,1-Dimethoxy-2-phenylethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 1,1-Dimethoxy-2-phenylethane, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-1900000000-78bc27e484f503ca804a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014l-5900000000-fe8983936454d33376a2 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9100000000-794cad83b7f9c9fc652b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-1a9b82188172105d35f4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-2900000000-6fa0aa216cea87a7b9d4 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056r-9500000000-3b59e0f6a1a62038394f | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00ko-9800000000-d4357242acc022a9e5bf | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-054o-9400000000-e4a368274cd43b5668b6 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-8023a928b434fee00625 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014l-5900000000-b5407a9dba71c3c72d1d | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9100000000-b307bafc350b1aa9278b | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ox-9500000000-5fa12a8bc68cf82c5d44 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 13876435 |
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ChEMBL ID | CHEMBL3185401 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 60995 |
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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 | HMDB32615 |
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CRC / DFC (Dictionary of Food Compounds) ID | HFG98-S:FCX88-F |
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EAFUS ID | 2989 |
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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 | rw1009971 |
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SuperScent ID | 60995 |
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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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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 | |
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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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