Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:04:44 UTC |
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Update date | 2020-02-24 19:11:08 UTC |
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Primary ID | FDB000843 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Hydroxy-4-methoxybenzoic acid |
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Description | 2-hydroxy-4-methoxybenzoic acid belongs to P-methoxybenzoic acids and derivatives class of compounds. Those are benzoic acids in which the hydrogen atom at position 4 of the benzene ring is replaced by a methoxy group. 2-hydroxy-4-methoxybenzoic acid is slightly soluble (in water) and a weakly acidic compound (based on its pKa). 2-hydroxy-4-methoxybenzoic acid can be found in evening primrose, which makes 2-hydroxy-4-methoxybenzoic acid a potential biomarker for the consumption of this food product. |
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CAS Number | 2237-36-7 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Hydroxy-4-methoxybenzoate | Generator | 2-Hydroxy-4-methoxybenzoic acid | db_source | 2-Hydroxyanisic acid | db_source | 4-Methoxysalicylic acid | db_source |
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Predicted Properties | |
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Chemical Formula | C8H8O4 |
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IUPAC name | 2-hydroxy-4-methoxybenzoic acid |
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InChI Identifier | InChI=1S/C8H8O4/c1-12-5-2-3-6(8(10)11)7(9)4-5/h2-4,9H,1H3,(H,10,11) |
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InChI Key | MRIXVKKOHPQOFK-UHFFFAOYSA-N |
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Isomeric SMILES | COC1=CC(O)=C(C=C1)C(O)=O |
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Average Molecular Weight | 168.1467 |
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Monoisotopic Molecular Weight | 168.042258744 |
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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 | - P-methoxybenzoic acid or derivatives
- Hydroxybenzoic acid
- Methoxyphenol
- Salicylic acid or derivatives
- Salicylic acid
- Benzoic acid
- Anisole
- Phenoxy compound
- Benzoyl
- Phenol ether
- Methoxybenzene
- Alkyl aryl ether
- 1-hydroxy-2-unsubstituted benzenoid
- 1-hydroxy-4-unsubstituted benzenoid
- Phenol
- Vinylogous acid
- Monocarboxylic acid or derivatives
- Ether
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organooxygen compound
- Organic oxide
- 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: |
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Physico-Chemical Properties - Experimental |
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Physico-Chemical Properties - Experimental | Property | Value | Reference |
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Physical state | Not Available | |
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Physical Description | Not Available | |
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Mass Composition | C 57.14%; H 4.80%; O 38.06% | DFC |
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Melting Point | Mp 159-161° (157°) | DFC |
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Boiling Point | Not Available | |
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Experimental Water Solubility | Not Available | |
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Experimental logP | Not Available | |
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Experimental pKa | pKa1 3.31 (25°) | DFC |
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Isoelectric point | Not Available | |
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Charge | Not Available | |
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Optical Rotation | Not Available | |
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Spectroscopic UV Data | Not Available | |
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Density | Not Available | |
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Refractive Index | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0gi0-2900000000-6ce7eaf1199dbef49d0f | JSpectraViewer | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (2 TMS) - 70eV, Positive | splash10-00dj-8390000000-35205735ffedcba4d5ab | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014i-0900000000-c1f37ca1f9ad955d8c41 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0uxr-0900000000-4df0eda6d35eb91fc1d9 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0ulc-9700000000-43663a638b0cce26078b | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-01b9-0900000000-a4338fd0e456c42408a0 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-2900000000-5b1df4dc4bd5aa559a25 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-006x-9300000000-4de5ae6ead1a5ab9528e | JSpectraViewer |
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External Links |
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ChemSpider ID | Not Available |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 75231 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 545919 |
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Phenol-Explorer ID | 442 |
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DrugBank ID | Not Available |
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HMDB ID | Not Available |
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CRC / DFC (Dictionary of Food Compounds) ID | BJR86-E:BJR90-B |
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EAFUS ID | Not Available |
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Dr. Duke ID | 2-HYDROXY-4-METHOXYBENZOIC-ACID |
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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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Food | Content Range | Average | Reference |
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Food | | | Reference |
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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 | — 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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