| 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 | PC000678 |
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| FoodDB Record | FDB022991 |
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| Chemical Information |
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| Name | 3-Methylsalicylic acid |
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| Description | 3-Cresotinic acid is a salicylic acid derivative compound with marked fibrinolytic activity in human plasma by activating its fibrinolytic system. (PMID 6040385) [HMDB] |
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| CAS Number | 83-40-9 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 2-Hydroxy-3-methyl-benzoate | hmdb | | 2-Hydroxy-3-methyl-benzoic acid | hmdb | | 2-Hydroxy-3-methylbenzoate | hmdb | | 2-Hydroxy-3-methylbenzoic acid | hmdb | | 2-Hydroxy-m-toluate | hmdb | | 2-Hydroxy-m-toluic acid | hmdb | | 2,3-Cresotate | hmdb | | 2,3-Cresotic acid | hmdb | | 2,3-Cresotinate | hmdb | | 2,3-Cresotinic acid | hmdb | | 3-Cresotinate | hmdb | | 3-Cresotinic acid | manual | | 3-Methyl-2-hydroxybenzoate | hmdb | | 3-Methyl-2-hydroxybenzoic acid | hmdb | | 3-Methylsalicylate | hmdb | | 3-Methylsalicylic acid | hmdb | | 3-Methylsalicylsaeure | ChEBI | | 3-MS | ChEBI | | Acide hydroxytoluique | ChEBI | | Acido hidroxitoluico | ChEBI | | Acidum hydroxytoluicum | ChEBI | | b-Cresotinate | Generator | | b-Cresotinic acid | Generator | | beta-Cresotinate | hmdb | | beta-Cresotinic acid | hmdb | | Cresotate | Generator | | Cresotic acid | ChEBI | | Cresotinate | Generator | | Cresotinic acid | ChEBI | | Homosalicylate | Generator | | Homosalicylic acid | ChEBI | | Hydroxytoluate | Generator | | Hydroxytoluic acid | hmdb | | Hydroxytoluylsaeure | ChEBI | | O-Cresotate | Generator | | o-Cresotic acid | hmdb | | O-Cresotinate | Generator | | o-Cresotinic acid | hmdb | | O-Homosalicylate | Generator | | o-Homosalicylic acid | hmdb | | β-cresotinate | Generator | | β-cresotinic acid | Generator |
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| Chemical Formula | C8H8O3 |
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| IUPAC name | 2-hydroxy-3-methylbenzoic acid |
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| InChI Identifier | InChI=1S/C8H8O3/c1-5-3-2-4-6(7(5)9)8(10)11/h2-4,9H,1H3,(H,10,11) |
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| InChI Key | WHSXTWFYRGOBGO-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=C(O)C(=CC=C1)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 salicylic acids. These are ortho-hydroxylated benzoic acids. |
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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 | Salicylic acids |
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| Alternative Parents | |
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| Substituents | - Salicylic acid
- Benzoic acid
- Benzoyl
- O-cresol
- 1-hydroxy-4-unsubstituted benzenoid
- Toluene
- Phenol
- Vinylogous acid
- Carboxylic acid derivative
- Carboxylic acid
- Monocarboxylic acid or derivatives
- Organic oxygen compound
- Organic oxide
- Organooxygen compound
- Hydrocarbon derivative
- 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 1 g |
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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 | G328 |
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| Toronto Research Chemicals | M326080 |
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