Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:09:57 UTC |
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Update date | 2018-05-28 23:33:18 UTC |
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Primary ID | FDB012016 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3,4-Dimethoxy-1,2-benzenedicarboxylic acid |
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Description | 3,4-Dimethoxy-1,2-benzenedicarboxylic acid belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. Based on a literature review very few articles have been published on 3,4-Dimethoxy-1,2-benzenedicarboxylic acid. |
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CAS Number | 518-90-1 |
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Structure | |
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Synonyms | |
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Predicted Properties | |
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Chemical Formula | C10H10O6 |
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IUPAC name | 3,4-dimethoxybenzene-1,2-dicarboxylic acid |
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InChI Identifier | InChI=1S/C10H10O6/c1-15-6-4-3-5(9(11)12)7(10(13)14)8(6)16-2/h3-4H,1-2H3,(H,11,12)(H,13,14) |
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InChI Key | QSWJYWSRUJSAFH-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=C(OC)C(C(O)=O)=C(C=C1)C(O)=O |
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Average Molecular Weight | 226.1828 |
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Monoisotopic Molecular Weight | 226.047738052 |
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Classification |
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Description | Belongs to the class of organic compounds known as p-methoxybenzoic acids and derivatives. These are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. |
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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 | Benzoic acids and derivatives |
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Direct Parent | P-methoxybenzoic acids and derivatives |
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Alternative Parents | |
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Substituents | - M-methoxybenzoic acid or derivatives
- O-methoxybenzoic acid or derivatives
- P-methoxybenzoic acid or derivatives
- Dimethoxybenzene
- O-dimethoxybenzene
- Benzoic acid
- Anisole
- Phenol ether
- Phenoxy compound
- Benzoyl
- Methoxybenzene
- Alkyl aryl ether
- Dicarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxide
- Organooxygen compound
- Organic oxygen compound
- Hydrocarbon derivative
- 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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Disposition | Source: Biological location: |
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Role | Biological role: |
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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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Predicted GC-MS | 3,4-Dimethoxy-1,2-benzenedicarboxylic acid, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-053r-1950000000-815b590fdd6d6313168f | Spectrum | Predicted GC-MS | 3,4-Dimethoxy-1,2-benzenedicarboxylic acid, 2 TMS, Predicted GC-MS Spectrum - 70eV, Positive | splash10-05fr-7196000000-55a0addca8138758d34c | Spectrum | Predicted GC-MS | 3,4-Dimethoxy-1,2-benzenedicarboxylic acid, 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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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-004i-0190000000-70df9010c516eb387422 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0059-0790000000-7af0a42a2364704d5a3a | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-001j-6900000000-988df0e2e7ee7824b0a1 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-003r-0970000000-3db9839e856053afa306 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001r-0910000000-f856437af165048373ad | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0f80-2900000000-d6cfd37b3f90a8f319d7 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a6r-0190000000-91fbfe493b059c22ced1 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-1590000000-b691386e4424fa6a402c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0002-9300000000-40aeb023ef02d6824ffb | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-03257cd234a0e3bb18ec | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0019-0900000000-a5f95c689d0af08f9765 | 2021-09-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-000i-1900000000-210d4eb142e292ae8e62 | 2021-09-24 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 61516 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 68209 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | Not Available |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB33842 |
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CRC / DFC (Dictionary of Food Compounds) ID | DZN72-H:HCP24-R |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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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 | Not Available |
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SuperScent ID | Not Available |
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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 | Not Available |
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Files |
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MSDS | Not Available |
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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 | |
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