| Record Information |
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| Version | 1.0 |
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| Creation date | 2010-04-08 22:07:56 UTC |
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| Update date | 2018-01-25 19:39:12 UTC |
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| Primary ID | FDB008149 |
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| Secondary Accession Numbers | Not Available |
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| Chemical Information |
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| FooDB Name | 3-Methylcyclohexanone |
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| Description | (±)-3-methylcyclohexanone is a member of the class of compounds known as cyclic ketones. Cyclic ketones are organic compounds containing a ketone that is conjugated to a cyclic moiety (±)-3-methylcyclohexanone is slightly soluble (in water) and an extremely weak basic (essentially neutral) compound (based on its pKa). (±)-3-methylcyclohexanone has a camphoraceous taste. |
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| CAS Number | 591-24-2 |
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| Structure | |
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| Synonyms | | Synonym | Source |
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| 3-Methyl-(R)-cyclohexanone | HMDB | | 3-Methyl-(S)-cyclohexanone | HMDB | | m-Methylcyclohexanone | HMDB | | Methyl-3 cyclohexanone-1 | HMDB | | Tetrahydro-m-cresol | HMDB | | FEMA 3947 | db_source | | Hedeomol | db_source |
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| Predicted Properties | |
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| Chemical Formula | C7H12O |
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| IUPAC name | 3-methylcyclohexan-1-one |
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| InChI Identifier | InChI=1S/C7H12O/c1-6-3-2-4-7(8)5-6/h6H,2-5H2,1H3 |
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| InChI Key | UJBOOUHRTQVGRU-UHFFFAOYSA-N |
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| Isomeric SMILES | CC1CCCC(=O)C1 |
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| Average Molecular Weight | 112.1696 |
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| Monoisotopic Molecular Weight | 112.088815006 |
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| Classification |
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| Description | belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
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| Kingdom | Organic compounds |
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| Super Class | Organic oxygen compounds |
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| Class | Organooxygen compounds |
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| Sub Class | Carbonyl compounds |
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| Direct Parent | Cyclic ketones |
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| Alternative Parents | |
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| Substituents | - Cyclic ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic homomonocyclic compound
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| Molecular Framework | Aliphatic homomonocyclic compounds |
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| External Descriptors | Not Available |
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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 74.95%; H 10.78%; O 14.26% | DFC |
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| Melting Point | Not Available | |
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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 | Not Available | |
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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 | |
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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 | Not Available |
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| Pubchem Substance ID | Not Available |
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| ChEBI ID | Not Available |
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| Phenol-Explorer ID | Not Available |
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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 | DCP64-L:DCP64-L |
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| EAFUS ID | 2299 |
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| Dr. Duke ID | 3-METHYL-CYCLOHEXANONE |
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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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| Flavornet ID | Not Available |
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| GoodScent ID | rw1108141 |
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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 | | Flavor | Citations |
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| minty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | camphor |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| | medicinal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
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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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