Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-11 17:48:08 UTC |
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Update Date | 2023-02-21 17:21:40 UTC |
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HMDB ID | HMDB0032149 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 1-Methoxy-2,4-dimethylbenzene |
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Description | 1-Methoxy-2,4-dimethylbenzene, also known as 2,4-dimethylanisole or fema 3828, belongs to the class of organic compounds known as anisoles. These are organic compounds containing a methoxybenzene or a derivative thereof. Based on a literature review very few articles have been published on 1-Methoxy-2,4-dimethylbenzene. |
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Structure | InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3 |
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Synonyms | Value | Source |
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1-Methoxy-2,4-dimethyl-benzene | HMDB | 1-Methoxy-2,4-dimethylbenzene, 9ci | HMDB | 2,4-Dimethylanisole | HMDB | FEMA 3828 | HMDB |
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Chemical Formula | C9H12O |
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Average Molecular Weight | 136.191 |
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Monoisotopic Molecular Weight | 136.088815006 |
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IUPAC Name | 1-methoxy-2,4-dimethylbenzene |
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Traditional Name | 1-methoxy-2,4-dimethyl-benzene |
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CAS Registry Number | 6738-23-4 |
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SMILES | COC1=C(C)C=C(C)C=C1 |
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InChI Identifier | InChI=1S/C9H12O/c1-7-4-5-9(10-3)8(2)6-7/h4-6H,1-3H3 |
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InChI Key | UJCFZCTTZWHRNL-UHFFFAOYSA-N |
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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
- M-xylene
- Xylene
- 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 | Not Available |
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Ontology |
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Physiological effect | |
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Disposition | |
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Process | Not Available |
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Role | Not Available |
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Physical Properties |
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State | Not Available |
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Experimental Molecular Properties | |
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Experimental Chromatographic Properties | Not Available |
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Predicted Molecular Properties | |
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Predicted Chromatographic Properties | Predicted Collision Cross SectionsPredicted Kovats Retention IndicesUnderivatized |
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Spectra |
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| GC-MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - 1-Methoxy-2,4-dimethylbenzene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0079-3900000000-d5f9028a76783a7fe539 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 1-Methoxy-2,4-dimethylbenzene GC-MS (Non-derivatized) - 70eV, Positive | Not Available | 2021-10-12 | Wishart Lab | View Spectrum |
MS/MS SpectraSpectrum Type | Description | Splash Key | Deposition Date | Source | View |
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Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 10V, Positive-QTOF | splash10-000i-0900000000-d1e462ef542498a51057 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 20V, Positive-QTOF | splash10-000i-0900000000-fbe0ef1ab0631732ca65 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 40V, Positive-QTOF | splash10-0lkc-9400000000-1c91ff137d77ced5dfae | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 10V, Negative-QTOF | splash10-000i-0900000000-fdf01b1b0ef9646cc255 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 20V, Negative-QTOF | splash10-000i-0900000000-d6b8167a7ec0e5d26bd9 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 40V, Negative-QTOF | splash10-014i-9700000000-bd0ea8faaba9119be5c6 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 10V, Positive-QTOF | splash10-000i-0900000000-da43c78e641063c2c6a3 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 20V, Positive-QTOF | splash10-05n3-6900000000-febf44042e5179c81299 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 40V, Positive-QTOF | splash10-00or-9100000000-3b93364c265af08fbb1b | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 10V, Negative-QTOF | splash10-000i-0900000000-3d153ee27562ca42735c | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 20V, Negative-QTOF | splash10-000i-0900000000-a9acebea1052a89fdace | 2021-09-25 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 1-Methoxy-2,4-dimethylbenzene 40V, Negative-QTOF | splash10-014i-8900000000-5b813b82cd604f523c28 | 2021-09-25 | Wishart Lab | View Spectrum |
IR SpectraSpectrum Type | Description | Deposition Date | Source | View |
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Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+H]+) | 2023-02-04 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-04 | FELIX lab | View Spectrum |
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Biological Properties |
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Cellular Locations | |
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Biospecimen Locations | Not Available |
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Tissue Locations | Not Available |
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Pathways | |
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Normal Concentrations |
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| Not Available |
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Abnormal Concentrations |
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| Not Available |
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Associated Disorders and Diseases |
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Disease References | None |
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Associated OMIM IDs | None |
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External Links |
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DrugBank ID | Not Available |
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Phenol Explorer Compound ID | Not Available |
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FooDB ID | FDB008877 |
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KNApSAcK ID | Not Available |
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Chemspider ID | 21105884 |
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KEGG Compound ID | Not Available |
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BioCyc ID | Not Available |
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BiGG ID | Not Available |
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Wikipedia Link | Not Available |
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METLIN ID | Not Available |
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PubChem Compound | 81221 |
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PDB ID | Not Available |
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ChEBI ID | Not Available |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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MarkerDB ID | Not Available |
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Good Scents ID | rw1107541 |
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References |
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Synthesis Reference | Not Available |
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Material Safety Data Sheet (MSDS) | Not Available |
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General References | - (). Yannai, Shmuel. (2004) Dictionary of food compounds with CD-ROM: Additives, flavors, and ingredients. Boca Raton: Chapman & Hall/CRC.. .
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