| Record Information |
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| Version | 1.0 |
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| Creation date | 2015-10-09 22:31:58 UTC |
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| Update date | 2017-01-19 02:36:33 UTC |
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| FoodComEx ID | PC000691 |
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| FoodDB Record | FDB008788 |
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| Chemical Information |
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| Name | 3-Methylphenol |
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| Description | Flavouring ingredient. 3-Methylphenol is found in asparagus, tea, and arabica coffee. |
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| CAS Number | 108-39-4 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 1-Hydroxy-3-methylbenzene | biospider | | 1-Methyl-3-hydroxybenzene | biospider | | 3-Cresol | biospider | | 3-Hydroxytoluene | biospider | | 3-methyl-1-hydroxybenzene | biospider | | 3-Phenylphenol | ChEBI | | Cresol, m- | biospider | | Cresol, meta | biospider | | FEMA 3530 | db_source | | Hydroxy-3-methylbenzene | biospider | | m-Cresol | biospider | | m-Cresol, 8CI | db_source | | m-Cresylic acid | db_source | | m-Hydroxytoluene | db_source | | m-Kresol | ChEBI | | m-Methylphenol | ChEBI | | m-Oxytoluene | manual | | m-toluol | biospider | | Meta-cresol | biospider | | Meta-cresylic acid | biospider | | Metacresol | ChEBI | | Metacresol, USAN | db_source | | Phenol, 3-methyl- | biospider |
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| Chemical Formula | C7H8O |
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| IUPAC name | 3-methylphenol |
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| InChI Identifier | InChI=1S/C7H8O/c1-6-3-2-4-7(8)5-6/h2-5,8H,1H3 |
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| InChI Key | RLSSMJSEOOYNOY-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1=CC=CC(O)=C1 |
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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 meta cresols. These are aromatic compounds containing a meta-cresol moiety, which consists of a benzene ring bearing a methyl group and a hydroxyl group at ring positions 1 and 3, 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 | Meta cresols |
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| Alternative Parents | |
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| Substituents | - M-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 | 1.96 | HANSCH,C ET AL. (1995) |
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| Experimental Water Solubility | 22.7 mg/mL at 25 oC | YALKOWSKY,SH & HE,Y (2003) |
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| Melting Point | Mp 11-12° | 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 500 mg |
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| Delivery Time | Not Available |
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| Storage Form | liquid |
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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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| MetaSci | HMDB0002048 |
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| Sigma-Aldrich | HMDB0002048 |
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| Toronto Research Chemicals | C781915 |
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