Record Information |
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Version | 5.0 |
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Status | Expected but not Quantified |
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Creation Date | 2012-09-12 02:32:43 UTC |
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Update Date | 2023-02-21 17:28:29 UTC |
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HMDB ID | HMDB0040932 |
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Secondary Accession Numbers | |
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Metabolite Identification |
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Common Name | 4-Chloro-3,5-dimethoxybenzaldehyde |
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Description | 4-Chloro-3,5-dimethoxybenzaldehyde 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. 4-Chloro-3,5-dimethoxybenzaldehyde has been detected, but not quantified in, a few different foods, such as common mushrooms (Agaricus bisporus), mushrooms, and oyster mushrooms (Pleurotus ostreatus). This could make 4-chloro-3,5-dimethoxybenzaldehyde a potential biomarker for the consumption of these foods. Based on a literature review very few articles have been published on 4-Chloro-3,5-dimethoxybenzaldehyde. |
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Structure | InChI=1S/C9H9ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3 |
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Synonyms | Not Available |
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Chemical Formula | C9H9ClO3 |
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Average Molecular Weight | 200.619 |
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Monoisotopic Molecular Weight | 200.024021861 |
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IUPAC Name | 4-chloro-3,5-dimethoxybenzaldehyde |
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Traditional Name | 4-chloro-3,5-dimethoxybenzaldehyde |
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CAS Registry Number | 56518-48-0 |
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SMILES | COC1=CC(C=O)=CC(OC)=C1Cl |
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InChI Identifier | InChI=1S/C9H9ClO3/c1-12-7-3-6(5-11)4-8(13-2)9(7)10/h3-5H,1-2H3 |
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InChI Key | GTEZQOCVTNORJP-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
- Benzaldehyde
- Phenol ether
- Benzoyl
- Alkyl aryl ether
- Aryl-aldehyde
- Chlorobenzene
- Halobenzene
- Aryl chloride
- Aryl halide
- Ether
- Organochloride
- Organooxygen compound
- Hydrocarbon derivative
- Organic oxygen compound
- Aldehyde
- Organic oxide
- 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 | |
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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 | 165 - 167 °C | Not Available | Boiling Point | Not Available | Not Available | Water Solubility | 308.1 mg/L @ 25 °C (est) | The Good Scents Company Information System | 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 - 4-Chloro-3,5-dimethoxybenzaldehyde GC-MS (Non-derivatized) - 70eV, Positive | splash10-0uk9-2940000000-2aa2e882636698e93c58 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted GC-MS | Predicted GC-MS Spectrum - 4-Chloro-3,5-dimethoxybenzaldehyde 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 - 4-Chloro-3,5-dimethoxybenzaldehyde 10V, Positive-QTOF | splash10-0udi-0190000000-612ce76d08898eedc1a4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chloro-3,5-dimethoxybenzaldehyde 20V, Positive-QTOF | splash10-0udi-0290000000-feb2034dfd2e24f50140 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chloro-3,5-dimethoxybenzaldehyde 40V, Positive-QTOF | splash10-05wf-3900000000-202c71b8045c43fb16d4 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chloro-3,5-dimethoxybenzaldehyde 10V, Negative-QTOF | splash10-0002-0900000000-25c26560ec745a4e237f | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chloro-3,5-dimethoxybenzaldehyde 20V, Negative-QTOF | splash10-0002-0900000000-4f9c9442772a36a100c9 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chloro-3,5-dimethoxybenzaldehyde 40V, Negative-QTOF | splash10-0pis-9400000000-dd5425ae26955781f894 | 2017-09-01 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chloro-3,5-dimethoxybenzaldehyde 10V, Negative-QTOF | splash10-0002-0900000000-1f67dc27e639003cdbc6 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chloro-3,5-dimethoxybenzaldehyde 20V, Negative-QTOF | splash10-0002-0900000000-0a81244448abf4ec30f1 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chloro-3,5-dimethoxybenzaldehyde 40V, Negative-QTOF | splash10-00lr-9300000000-3e88f3921224ea5c466c | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chloro-3,5-dimethoxybenzaldehyde 10V, Positive-QTOF | splash10-0udi-0190000000-49d303b6a5bc7fb03020 | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chloro-3,5-dimethoxybenzaldehyde 20V, Positive-QTOF | splash10-0udi-0980000000-0cd3092bee541e93b2da | 2021-09-22 | Wishart Lab | View Spectrum | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 4-Chloro-3,5-dimethoxybenzaldehyde 40V, Positive-QTOF | splash10-07f4-9400000000-904dddf9beb86393a8d6 | 2021-09-22 | 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 | FDB020773 |
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KNApSAcK ID | C00054790 |
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Chemspider ID | 13460886 |
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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 | 12398450 |
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PDB ID | Not Available |
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ChEBI ID | 169519 |
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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 | rw1887851 |
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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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