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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