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 17:31:58 UTC |
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Update Date | 2023-02-21 17:19:01 UTC |
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HMDB ID | HMDB0029674 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 2-Chloro-1,3-dimethoxy-5-methylbenzene |
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Description | 2-Chloro-1,3-dimethoxy-5-methylbenzene, also known as 4-chloro-3,5-dimethoxytoluene, belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. Based on a literature review very few articles have been published on 2-Chloro-1,3-dimethoxy-5-methylbenzene. |
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Structure | InChI=1S/C9H11ClO2/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5H,1-3H3 |
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Synonyms | Value | Source |
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4-Chloro-3,5-dimethoxytoluene | HMDB |
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Chemical Formula | C9H11ClO2 |
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Average Molecular Weight | 186.635 |
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Monoisotopic Molecular Weight | 186.044757303 |
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IUPAC Name | 2-chloro-1,3-dimethoxy-5-methylbenzene |
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Traditional Name | 2-chloro-1,3-dimethoxy-5-methylbenzene |
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CAS Registry Number | 27971-69-3 |
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SMILES | COC1=CC(C)=CC(OC)=C1Cl |
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InChI Identifier | InChI=1S/C9H11ClO2/c1-6-4-7(11-2)9(10)8(5-6)12-3/h4-5H,1-3H3 |
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InChI Key | IOXKXMFPMHDABX-UHFFFAOYSA-N |
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Chemical Taxonomy |
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Description | Belongs to the class of organic compounds known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups. |
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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 | Methoxybenzenes |
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Direct Parent | Dimethoxybenzenes |
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Alternative Parents | |
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Substituents | - M-dimethoxybenzene
- Dimethoxybenzene
- Phenoxy compound
- Anisole
- Phenol ether
- Alkyl aryl ether
- Toluene
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Ether
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Organochloride
- Organohalogen 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 | Not Available |
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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 | Solid |
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Experimental Molecular Properties | Property | Value | Reference |
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Melting Point | 74 - 75 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | Not Available | Not Available | LogP | Not Available | Not Available |
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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 - 2-Chloro-1,3-dimethoxy-5-methylbenzene GC-MS (Non-derivatized) - 70eV, Positive | splash10-0079-2900000000-1b23cb3b0942c74f5013 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 2-Chloro-1,3-dimethoxy-5-methylbenzene 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 - 2-Chloro-1,3-dimethoxy-5-methylbenzene 10V, Positive-QTOF | splash10-000i-0900000000-ff97db68622883cf212b | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3-dimethoxy-5-methylbenzene 20V, Positive-QTOF | splash10-000i-0900000000-5481aa7ed02f64b60745 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3-dimethoxy-5-methylbenzene 40V, Positive-QTOF | splash10-0a6r-3900000000-fc129c34318ca9e8ff57 | 2016-08-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3-dimethoxy-5-methylbenzene 10V, Negative-QTOF | splash10-000i-0900000000-578a79c98efd2b08d35d | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3-dimethoxy-5-methylbenzene 20V, Negative-QTOF | splash10-000i-1900000000-8d08fb3450952ef074c3 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3-dimethoxy-5-methylbenzene 40V, Negative-QTOF | splash10-052k-9600000000-62dcd38f9037f4ba4d57 | 2016-08-03 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3-dimethoxy-5-methylbenzene 10V, Negative-QTOF | splash10-000i-0900000000-ed3bb0309bbefba665b9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3-dimethoxy-5-methylbenzene 20V, Negative-QTOF | splash10-000i-0900000000-ed3bb0309bbefba665b9 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3-dimethoxy-5-methylbenzene 40V, Negative-QTOF | splash10-001i-9000000000-8c1f99ea4cfaf9e0c267 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3-dimethoxy-5-methylbenzene 10V, Positive-QTOF | splash10-000i-0900000000-1b950f23a0bdb06d3c50 | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3-dimethoxy-5-methylbenzene 20V, Positive-QTOF | splash10-000i-1900000000-ff1ccb5c82652d9d980f | 2021-09-24 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 2-Chloro-1,3-dimethoxy-5-methylbenzene 40V, Positive-QTOF | splash10-0gc3-9100000000-679e70b3888415cb0a23 | 2021-09-24 | 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]+) | 2023-02-03 | FELIX lab | View Spectrum | Predicted IR Spectrum | IR Ion Spectrum (Predicted IRIS Spectrum, Adduct: [M+Na]+) | 2023-02-03 | 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 | FDB000859 |
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KNApSAcK ID | C00054252 |
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Chemspider ID | 15415959 |
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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 | 13939349 |
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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 | Not Available |
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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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