Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:08:17 UTC |
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Update date | 2020-02-24 19:10:57 UTC |
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Primary ID | FDB008864 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3,4-Dimethoxybenzaldehyde |
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Description | 3,4-Dimethoxybenzaldehyde, also known as veratric aldehyde, 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. 3,4-Dimethoxybenzaldehyde is a sweet, caramel, and cherry tasting compound. 3,4-Dimethoxybenzaldehyde is found, on average, in the highest concentration within peppermints (Mentha X piperita). 3,4-Dimethoxybenzaldehyde has also been detected, but not quantified in, fruits and herbs and spices. This could make 3,4-dimethoxybenzaldehyde a potential biomarker for the consumption of these foods. Based on a literature review a significant number of articles have been published on 3,4-Dimethoxybenzaldehyde. |
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CAS Number | 120-14-9 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C9H10O3 |
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IUPAC name | 3,4-dimethoxybenzaldehyde |
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InChI Identifier | InChI=1S/C9H10O3/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-6H,1-2H3 |
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InChI Key | WJUFSDZVCOTFON-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(OC)C=C(C=O)C=C1 |
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Average Molecular Weight | 166.1739 |
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Monoisotopic Molecular Weight | 166.062994186 |
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Classification |
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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 | - Dimethoxybenzene
- O-dimethoxybenzene
- Anisole
- Benzaldehyde
- Benzoyl
- Phenol ether
- Phenoxy compound
- Aryl-aldehyde
- Alkyl aryl ether
- Ether
- Organooxygen compound
- Aldehyde
- Organic oxygen compound
- Hydrocarbon derivative
- Organic oxide
- Aromatic homomonocyclic compound
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Molecular Framework | Aromatic homomonocyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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Physico-Chemical Properties |
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Physico-Chemical Properties - Experimental | |
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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 | 3,4-Dimethoxybenzaldehyde, non-derivatized, GC-MS Spectrum | splash10-0075-2900000000-c846048d98d3318f9045 | Spectrum | GC-MS | 3,4-Dimethoxybenzaldehyde, non-derivatized, GC-MS Spectrum | splash10-0075-2900000000-c846048d98d3318f9045 | Spectrum | Predicted GC-MS | 3,4-Dimethoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0fri-1900000000-2d0a63c9daf98928ab33 | Spectrum | Predicted GC-MS | 3,4-Dimethoxybenzaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 3,4-Dimethoxybenzaldehyde, 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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MS/MS | LC-MS/MS Spectrum - 45V, Negative | splash10-000l-6900000000-bfaf6c2a0d0819eff8d9 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 30V, Negative | splash10-014r-1900000000-8df27c702ca0792480d1 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 35V, Positive | splash10-0abi-1900000000-e090f7f3684ee2fd384b | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 15V, Negative | splash10-014r-1900000000-7731b0038b523b919463 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 75V, Negative | splash10-0006-9200000000-301672a18e1b7b1a036b | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 60V, Negative | splash10-0006-9400000000-f2fc05096f0752c35b85 | 2021-09-20 | View Spectrum | MS/MS | LC-MS/MS Spectrum - 90V, Negative | splash10-0006-9100000000-b60e34d7d812476e3976 | 2021-09-20 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-f400888de905a726618b | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014i-0900000000-6f184055a0baf4dfc6e9 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0zn9-7900000000-fe1f4820b22ef135ff7f | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-5b1fcf8c1e3efbca0fd0 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-0900000000-146ae0a045d56fee225c | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0ar1-9600000000-d463c3dad8eeb74fe46b | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-014i-0900000000-5dea0e2df5cd18252bf0 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-0900000000-dc28ea151a5f9e0a7342 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-01ba-9500000000-54dea791a070816fbe5d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014r-0900000000-e4e21f5c89903e5f1312 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-0900000000-ac1cfb8a688d346677de | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9300000000-e511fbc3418b0b3f3a7a | 2021-09-22 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 21106008 |
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ChEMBL ID | CHEMBL1088937 |
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KEGG Compound ID | C02201 |
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Pubchem Compound ID | 8419 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 17098 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB32138 |
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CRC / DFC (Dictionary of Food Compounds) ID | DZR82-E:DZR82-E |
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EAFUS ID | 3842 |
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Dr. Duke ID | 3,4-DIMETHOXY-BENZALDEHYDE |
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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 | rw1030991 |
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SuperScent ID | 8419 |
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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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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 | |
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Files |
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MSDS | show |
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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 | — Duke, James. 'Dr. Duke's Phytochemical and Ethnobotanical Databases. United States Department of Agriculture.' Agricultural Research Service, Accessed April 27 (2004).
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