| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:55 UTC |
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| Update date | 2017-01-19 02:36:32 UTC |
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| FoodComEx ID | PC000677 |
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| FoodDB Record | FDB023425 |
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| Chemical Information |
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| Name | 4-Hydroxy-3-methylbenzoic acid |
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| Description | 4-Hydroxy-3-methylbenzoic acid is a normal organic acid identified in urine specimens from a healthy population. (PMID 8087979) [HMDB] |
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| CAS Number | 499-76-3 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-Methyl-4-hydroxybenzoate | hmdb | | 3-Methyl-4-hydroxybenzoic acid | hmdb | | 4-hydroxy-3-methyl-Benzoate | hmdb | | 4-hydroxy-3-methyl-Benzoic acid | hmdb | | 4-Hydroxy-3-methylbenzoate | hmdb | | 4-Hydroxy-3-methylbenzoic acid | hmdb | | 4,3-Cresotic acid | hmdb |
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| Chemical Formula | C8H8O3 |
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| IUPAC name | 4-hydroxy-3-methylbenzoic acid |
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| InChI Identifier | InChI=1S/C8H8O3/c1-5-4-6(8(10)11)2-3-7(5)9/h2-4,9H,1H3,(H,10,11) |
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| InChI Key | LTFHNKUKQYVHDX-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=CC(=CC=C1O)C(O)=O |
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| Average Molecular Weight | 152.1473 |
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| Monoisotopic Molecular Weight | 152.047344122 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as hydroxybenzoic acid derivatives. Hydroxybenzoic acid derivatives are compounds containing a hydroxybenzoic acid (or a derivative), which is a benzene ring bearing a carboxyl and a hydroxyl 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 | Benzoic acids and derivatives |
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| Direct Parent | Hydroxybenzoic acid derivatives |
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| Alternative Parents | |
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| Substituents | - Hydroxybenzoic acid
- Benzoic acid
- O-cresol
- Benzoyl
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Phenol
- Monocarboxylic acid or derivatives
- Carboxylic acid
- Carboxylic acid derivative
- Organic oxygen compound
- Organic oxide
- Hydrocarbon derivative
- Organooxygen compound
- Aromatic homomonocyclic compound
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| Molecular Framework | Aromatic homomonocyclic compounds |
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| External Descriptors | |
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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | Not Available | |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Not Available | |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | Production upon request, up to 400 mg |
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| Delivery Time | Not Available |
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| Storage Form | solid |
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| Storage Conditions | -80°C |
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| Stability | Not Available |
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| Purity | Not Available |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Commercial Vendors |
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| AKSci | C235 |
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| MetaSci | HMDB0004815 |
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| Sigma-Aldrich | HMDB0004815 |
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| Toronto Research Chemicals | H972655 |
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