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 | 2018-05-28 22:23:51 UTC |
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Primary ID | FDB010564 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | (2-Methoxyethyl)benzene |
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Description | (2-Methoxyethyl)benzene 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-Methoxyethyl)benzene is a chrysanthemum, floral, and green tasting compound. Based on a literature review a significant number of articles have been published on (2-Methoxyethyl)benzene. |
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CAS Number | 3558-60-9 |
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Structure | |
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Synonyms | Synonym | Source |
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(2-Methoxyethyl)-benzene | HMDB | (2-Methoxyethyl)benzene, 9ci | HMDB | 1-Methoxy-2-phenylethane | HMDB | 2-Methoxy-ethyl-benzene | HMDB | 2-Phenethyl methyl ether | HMDB | 2-Phenylethyl methyl ether | HMDB | beta-Phenylethyl methyl ether | HMDB | Ether, methyl phenethyl | HMDB | FEMA 3198 | HMDB | Kedwa ether | HMDB | Kewda ether | HMDB | Methyl 2-phenethyl ether | HMDB | Methyl phenethyl ether | HMDB | Methyl phenethyl oxide | HMDB | Methyl phenyl ethyl ether | HMDB | Methyl phenylethyl ether | HMDB | Phenethyl methyl ether | HMDB | Phenylethyl methyl ether | HMDB | (2-Methoxyethyl)benzene, 9CI | db_source | β-phenylethyl methyl ether | biospider | 2-methoxy-ethyl-benzene | biospider | Benzene, (2-methoxyethyl)- | biospider |
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Predicted Properties | |
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Chemical Formula | C9H12O |
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IUPAC name | (2-methoxyethyl)benzene |
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InChI Identifier | InChI=1S/C9H12O/c1-10-8-7-9-5-3-2-4-6-9/h2-6H,7-8H2,1H3 |
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InChI Key | CQLYXIUHVFRXLT-UHFFFAOYSA-N |
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Isomeric SMILES | COCCC1=CC=CC=C1 |
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Average Molecular Weight | 136.191 |
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Monoisotopic Molecular Weight | 136.088815006 |
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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
- 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 - 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 79.37%; H 8.88%; O 11.75% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp25 100-105° | DFC |
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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 | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | (2-Methoxyethyl)benzene, non-derivatized, GC-MS Spectrum | splash10-0002-9200000000-f99e8bfe8490bea5575b | Spectrum | GC-MS | (2-Methoxyethyl)benzene, non-derivatized, GC-MS Spectrum | splash10-0002-9200000000-f99e8bfe8490bea5575b | Spectrum | Predicted GC-MS | (2-Methoxyethyl)benzene, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0005-9300000000-9192809fa0c747de3c03 | Spectrum | Predicted GC-MS | (2-Methoxyethyl)benzene, 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 | splash10-000i-0900000000-fd116d0cc8e901806e44 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4r-1900000000-496a5b441c7e5fae80c4 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a6r-9500000000-8843d5a219e995b20cab | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-0900000000-9526f50c2bcfe8cbde73 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-1900000000-8648602419c79c6175d6 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0kei-9500000000-14cc19d48eeed084b4fe | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9300000000-720f7a9a7b6f559c2800 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9100000000-432eb0ead2e5aea3e554 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-ea8c2b83649cee7efdfd | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-052f-7900000000-7c22755a9dab15037f3a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-5900000000-6759c5dfa0945e50f42a | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9200000000-6f70caa5c0551b25db88 | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 18022 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 19089 |
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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 | HMDB32621 |
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CRC / DFC (Dictionary of Food Compounds) ID | HDT74-H:FDH41-R |
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EAFUS ID | 2457 |
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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 | rw1026251 |
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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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green |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| chrysanthemum |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| jasmin |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| metallic |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| rose |
- 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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