Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:14:52 UTC |
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Update date | 2015-07-21 06:43:36 UTC |
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Primary ID | FDB020201 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-(1-Methylpropyl)cyclohexanone |
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Description | 2-(1-Methylpropyl)cyclohexanone 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. 2-(1-Methylpropyl)cyclohexanone is a camphor, fresh, and minty tasting compound. Based on a literature review very few articles have been published on 2-(1-Methylpropyl)cyclohexanone. |
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CAS Number | 14765-30-1 |
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Structure | |
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Synonyms | Synonym | Source |
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2-(1-Methylpropyl)-cyclohexanone | HMDB | 2-Sec-butyl-cyclohexanone | HMDB | 2-Sec-butylcyclohexan-1-one | HMDB | 2-Sec-butylcyclohexanone | HMDB | Cyclohexanone, 2-sec-butyl- (7ci,8ci) | HMDB | Cyclohexanone, sec-butyl, # 1 | HMDB | Cyclohexanone, sec-butyl, # 2 | HMDB | Cyclohexanone, sec.-butyl, # 2 | HMDB | FEMA 3261 | HMDB | Freskomenthe | HMDB | O-Sec-butylcyclohexanone | HMDB | 2-sec-Butylcyclohexan-1-one | biospider | 2-sec-Butylcyclohexanone | db_source | Butylcyclohexanone, o-sec- | biospider | Cyclohexanone, 2-(1-methylpropyl)- | biospider | Cyclohexanone, 2-sec-butyl- | biospider | Cyclohexanone, 2-sec-butyl- (7CI,8CI) | biospider |
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Predicted Properties | |
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Chemical Formula | C10H18O |
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IUPAC name | 2-(butan-2-yl)cyclohexan-1-one |
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InChI Identifier | InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3 |
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InChI Key | RQXTZKGDMNIWJF-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(C)C1CCCCC1=O |
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Average Molecular Weight | 154.2493 |
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Monoisotopic Molecular Weight | 154.135765198 |
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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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Ontology |
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Disposition | Biological location: Source: |
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Role | Industrial application: Biological role: |
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Physico-Chemical Properties |
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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 77.87%; H 11.76%; O 10.37% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp3 66-70° | DFC |
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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 | d20 0.92 | DFC |
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Refractive Index | nD 1.4603 | DFC |
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Spectra |
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Spectra | |
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EI-MS/GC-MS | Type | Description | Splash Key | View |
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GC-MS | 2-(1-Methylpropyl)cyclohexanone, non-derivatized, GC-MS Spectrum | splash10-0002-9000000000-8b1cb6eba8248c0a5993 | Spectrum | GC-MS | 2-(1-Methylpropyl)cyclohexanone, non-derivatized, GC-MS Spectrum | splash10-0002-9000000000-8b1cb6eba8248c0a5993 | Spectrum | Predicted GC-MS | 2-(1-Methylpropyl)cyclohexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0a6r-9400000000-fef6f1f9d9a556926fe7 | Spectrum | Predicted GC-MS | 2-(1-Methylpropyl)cyclohexanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum |
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MS/MS | Type | Description | Splash Key | View |
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Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-1900000000-7bc98a7b04444804de14 | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9400000000-328cf666add7406b17dd | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0lk9-9000000000-c3e824a3ca7b8345868e | 2016-08-01 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-1201ac895e9cf150754b | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-2900000000-671df6673d976d2909bd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0005-9200000000-889602a46e19979a34cd | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0udi-0900000000-d2363ae8d4dbdcccda80 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0udi-0900000000-d22d659d8f33183b9654 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4j-9400000000-b5e55525f06f10f50fd0 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a5j-9700000000-696b4cc2967b3646e839 | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0540-9500000000-4a3684d6a88c0a71b4fd | 2021-09-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-003r-9000000000-fecf27ee4a7b1eadada7 | 2021-09-25 | View Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 55659 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 61771 |
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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 | HMDB40448 |
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CRC / DFC (Dictionary of Food Compounds) ID | MMH94-T:MMH94-T |
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EAFUS ID | 3387 |
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Dr. Duke ID | Not Available |
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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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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | Not Available |
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GoodScent ID | rw1001541 |
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SuperScent ID | 61771 |
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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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vanilla |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| musty |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| minty |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| fresh |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| mint |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| peppermint |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| woody |
- 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.
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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 | |
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