Record Information |
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Version | 2.0 |
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Creation Date | 2015-06-08 15:46:49 -0600 |
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Update Date | 2015-08-05 16:22:05 -0600 |
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Secondary Accession Numbers | |
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Identification |
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Name: | Ketone |
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Description | A compound in which a carbonyl group is bonded to two carbon atoms: R2C=O (neither R may be H) |
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Structure | |
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Synonyms: | - Anisol
- Anisole, 8ci
- Anizol
- HSDB 44
- Methoxy-benzene
- Methoxy-benzene (anisol)
- Methoxybenzene
- Methyl phenyl ether
- Methyl phenyl-ether
- Phenol methyl ether
- Phenoxymethane
- Phenyl methyl ether
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Chemical Formula: | C7H8O |
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Weight: | Average: 108.1378 Monoisotopic: 108.057514878 |
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InChI Key: | RDOXTESZEPMUJZ-UHFFFAOYSA-N |
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InChI: | InChI=1S/C7H8O/c1-8-7-5-3-2-4-6-7/h2-6H,1H3 |
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CAS number: | Not Available |
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IUPAC Name: | anisole |
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Traditional IUPAC Name: | anisole |
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SMILES: | COC1=CC=CC=C1 |
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Chemical Taxonomy |
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Description | belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. |
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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 | Anisoles |
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Direct Parent | Anisoles |
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Alternative Parents | |
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Substituents | - Phenoxy compound
- Methoxybenzene
- Anisole
- Alkyl aryl ether
- Monocyclic benzene moiety
- 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 | |
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Physical Properties |
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State: | Not Available |
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Charge: | 0 |
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Melting point: | Not Available |
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Experimental Properties: | |
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Predicted Properties | |
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Biological Properties |
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Cellular Locations: | Cytoplasm |
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Reactions: | |
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SMPDB Pathways: | |
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KEGG Pathways: | - 1- and 2-Methylnaphthalene degradation ec00624
- 3-Chloroacrylic acid degradation ec00641
- Butanoate metabolism ec00650
- Chloroalkane and chloroalkene degradation ec00625
- Drug metabolism - cytochrome P450 ec00982
- Fatty acid metabolism ec00071
- Glycine, serine and threonine metabolism ec00260
- Glycolysis / Gluconeogenesis ec00010
- Metabolic pathways eco01100
- Metabolism of xenobiotics by cytochrome P450 ec00980
- Microbial metabolism in diverse environments ec01120
- Naphthalene degradation ec00626
- Pyruvate metabolism ec00620
- Retinol metabolism ec00830
- Tyrosine metabolism ec00350
- alpha-Linolenic acid metabolism ec00592
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EcoCyc Pathways: | Not Available |
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Concentrations |
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| Not Available |
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Spectra |
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Spectra: | Spectrum Type | Description | Splash Key | |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ar0-9300000000-9d7f6749c18da0bb17a5 | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ar0-9500000000-a1231ee8ae74f750d865 | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ar0-9300000000-03da541e1b0fc350901b | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ar0-9300000000-9d7f6749c18da0bb17a5 | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ar0-9500000000-a1231ee8ae74f750d865 | View in MoNA |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0ar0-9300000000-03da541e1b0fc350901b | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0a4i-9600000000-f06ab1867fa492dc70a4 | View in MoNA |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | Not Available | View in JSpectraViewer |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-fb9a846e2f1273e85651 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-0900000000-fd57d4e57fb46af8410b | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ufr-9100000000-af620e455f4ce9717299 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-ea0356f73dec1cbb2a6f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-0900000000-8868de2e79fc0bfe5bb9 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-056r-9100000000-d3dbb7dea314eff0968f | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-0900000000-3f09649991cc4cfcf1ec | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-2900000000-5c0fe116caf5f5fa594c | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01t9-9000000000-04348f17640621a98bf5 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-0900000000-a9b5691a81bc9d478706 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-7900000000-2fb84cb3e84d8e17e508 | View in MoNA |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-004i-9000000000-4441fb8ba209a5f3d576 | View in MoNA |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 13C NMR Spectrum | Not Available | View in JSpectraViewer |
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1D NMR | 1H NMR Spectrum | Not Available | View in JSpectraViewer |
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References |
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References: | Not Available |
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Synthesis Reference: | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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Links |
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External Links: | |
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