Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:12:15 UTC |
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Update date | 2015-07-20 23:25:49 UTC |
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Primary ID | FDB016130 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1-Benzyloxy-1-(2-methoxyethoxy)ethane |
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Description | 1-Benzyloxy-1-(2-methoxyethoxy)ethane, also known as 5-iodo-indirubin-3 -monoxime or acetaldehyde benzyl b-methoxyethyl 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. 1-Benzyloxy-1-(2-methoxyethoxy)ethane is an extremely weak basic (essentially neutral) compound (based on its pKa). 1-Benzyloxy-1-(2-methoxyethoxy)ethane is a mild, sweet, and fruity tasting compound. |
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CAS Number | 7492-39-9 |
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Structure | |
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Synonyms | Synonym | Source |
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5-Iodo-indirubin-3 -monoxime | HMDB | 5-Iodo-indirubin-3'-monoxime | HMDB | Acetaldehyde benzyl b-methoxyethyl acetal | HMDB | Benzyl methoxyethyl acetal | HMDB | FEMA 2148 | HMDB | 5-iodo-Indirubin-3'-monoxime | biospider |
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Predicted Properties | |
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Chemical Formula | C12H18O3 |
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IUPAC name | {[1-(2-methoxyethoxy)ethoxy]methyl}benzene |
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InChI Identifier | InChI=1S/C12H18O3/c1-11(14-9-8-13-2)15-10-12-6-4-3-5-7-12/h3-7,11H,8-10H2,1-2H3 |
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InChI Key | CNGTXGHYZBQUQS-UHFFFAOYSA-N |
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Isomeric SMILES | COCCOC(C)OCC1=CC=CC=C1 |
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Average Molecular Weight | 210.2695 |
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Monoisotopic Molecular Weight | 210.125594442 |
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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
- Ether
- Dialkyl ether
- 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: Biological role: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 68.55%; H 8.63%; O 22.83% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | Not Available | |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-000g-9500000000-668bd56c3e48e7edd8d6 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-01ox-9550000000-696d58ef21e1148e1a37 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9300000000-5389f35a10ad898b85e6 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-f6b628ddd3227dd835aa | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-4960000000-bc3c404d634d8929822a | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0aor-9820000000-9f3f2230ae6587dbde94 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-004i-9200000000-c669e3bba271612d296d | JSpectraViewer |
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External Links |
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ChemSpider ID | 11248742 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 22235151 |
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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 | HMDB37135 |
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CRC / DFC (Dictionary of Food Compounds) ID | KOO05-U:KOO05-U |
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EAFUS ID | 328 |
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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 | rw1011811 |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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 | Flavor | Citations |
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mild |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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