Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:37 UTC |
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Update date | 2015-07-20 23:14:17 UTC |
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Primary ID | FDB015061 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol |
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Description | 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol is a sweet, creamy, and spicy tasting compound. Based on a literature review very few articles have been published on 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol. |
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CAS Number | 68527-76-4 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C12H16O4 |
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IUPAC name | 2-ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol |
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InChI Identifier | InChI=1S/C12H16O4/c1-3-14-11-6-9(4-5-10(11)13)12-15-7-8(2)16-12/h4-6,8,12-13H,3,7H2,1-2H3 |
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InChI Key | IFUIILQWHYHIEK-UHFFFAOYSA-N |
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Isomeric SMILES | CCOC1=C(O)C=CC(=C1)C1OCC(C)O1 |
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Average Molecular Weight | 224.253 |
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Monoisotopic Molecular Weight | 224.104859 |
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Classification |
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Description | Belongs to the class of organic compounds known as phenol ethers. These are aromatic compounds containing an ether group substituted with a benzene ring. |
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Kingdom | Organic compounds |
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Super Class | Benzenoids |
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Class | Phenol ethers |
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Sub Class | Not Available |
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Direct Parent | Phenol ethers |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Phenol ether
- 1-hydroxy-2-unsubstituted benzenoid
- Phenol
- Alkyl aryl ether
- Monocyclic benzene moiety
- Meta-dioxolane
- Oxacycle
- Organoheterocyclic compound
- Ether
- Acetal
- Organic oxygen compound
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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: Biological role: |
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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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Predicted GC-MS | 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-055b-3910000000-162f6599a9498d6a71a3 | Spectrum | Predicted GC-MS | 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol, 1 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0uxr-3090000000-d64d94bdf0452156e44a | Spectrum | Predicted GC-MS | 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2-Ethoxy-4-(4-methyl-1,3-dioxolan-2-yl)phenol, 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, Negative | splash10-00di-1290000000-401060a636d3eccb0b6c | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-05fs-4940000000-830070403f3ed3cd0f68 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-02t9-1900000000-b50fd8f8ca2e4bd55953 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-0690000000-8daa32a56f488d27c35c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0079-0900000000-f666c54812267cce11e5 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pi3-2900000000-1cec3e26e40d73177ad4 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0490000000-30d506a86be98be7526c | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-004i-4950000000-241ef24993ef94d406ff | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-3900000000-ae101d71fff4a45bdad7 | 2016-08-02 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0790000000-7c40979bff97c5c8a0db | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a6r-0930000000-8cdf1153de8ad0c95f37 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00di-2900000000-e6558270e6e2b7cf986e | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 98408 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 109457 |
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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 | HMDB36203 |
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CRC / DFC (Dictionary of Food Compounds) ID | JXY02-P:JYB00-J |
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EAFUS ID | 1323 |
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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 | rw1043991 |
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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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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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