| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:32:26 UTC |
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| Update date | 2017-01-19 02:36:34 UTC |
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| FoodComEx ID | PC000744 |
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| FoodDB Record | FDB008785 |
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| Chemical Information |
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| Name | 2-Methylphenol |
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| Description | Flavouring ingredient. 2-Methylphenol is found in many foods, some of which are yellow bell pepper, pepper (c. annuum), arabica coffee, and asparagus. |
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| CAS Number | 95-48-7 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1-Hydroxy-2-methylbenzene | biospider | | 1-Methyl-2-hydroxybenzene | biospider | | 2-Cresol | biospider | | 2-hydroxy-1-methylbenzene | biospider | | 2-Hydroxytoluene | biospider | | Cresol, o- | biospider | | Cresol, ortho- | biospider | | Cresylic acid | biospider | | FEMA 3480 | db_source | | o-Cresol | biospider | | o-Cresol, 8CI | db_source | | O-Cresylate | Generator | | o-Cresylic acid | db_source | | o-Hydroxytoluene | db_source | | O-Kresol | ChEBI | | O-methylphenol | biospider | | O-Methylphenylol | HMDB | | O-oxytoluene | biospider | | O-toluol | biospider | | Ortho-cresol | biospider | | Orthocresol | biospider | | Phenol, 2-methyl- | biospider |
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| Chemical Formula | C7H8O |
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| IUPAC name | 2-methylphenol |
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| InChI Identifier | InChI=1S/C7H8O/c1-6-4-2-3-5-7(6)8/h2-5,8H,1H3 |
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| InChI Key | QWVGKYWNOKOFNN-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=CC=CC=C1O |
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| Average Molecular Weight | 108.1378 |
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| Monoisotopic Molecular Weight | 108.057514878 |
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| Chemical Taxonomy |
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| Description | Belongs to the class of organic compounds known as ortho cresols. These are organic compounds containing an ortho-cresol moiety, which consists of a benzene bearing one hydroxyl group at ring positions 1 and 2, respectively. |
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| Kingdom | Organic compounds |
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| Super Class | Benzenoids |
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| Class | Phenols |
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| Sub Class | Cresols |
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| Direct Parent | Ortho cresols |
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| Alternative Parents | |
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| Substituents | - O-cresol
- 1-hydroxy-4-unsubstituted benzenoid
- 1-hydroxy-2-unsubstituted benzenoid
- Toluene
- Monocyclic benzene moiety
- Organic oxygen compound
- 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 | 1.95 | HANSCH,C ET AL. (1995) |
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| Experimental Water Solubility | 25.9 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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| Melting Point | Mp 30° | DFC |
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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 80 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 | A361 |
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| MetaSci | HMDB0002055 |
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| Sigma-Aldrich | HMDB0002055 |
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| Toronto Research Chemicals | C781910 |
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