Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:37 UTC |
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Update date | 2020-09-17 15:32:11 UTC |
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Primary ID | FDB003012 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Dodecanone |
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Description | 2-Dodecanone, also known as dodecan-2-one or dodecanone-(2), belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more α-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. Thus, 2-dodecanone is considered to be an oxygenated hydrocarbon lipid molecule. 2-Dodecanone is a very hydrophobic molecule, practically insoluble in water. 2-Dodecanone is a citrus, floral, and fruity tasting compound. 2-Dodecanone has been detected, but not quantified, in several different foods, such as alcoholic beverages, fats and oils, garden tomato, and herbs and spices. |
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CAS Number | 6175-49-1 |
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Structure | |
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Synonyms | Synonym | Source |
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12-(2,3-Dihydroxycyclopentyl)-2-dodecanone | HMDB | 2,3-Epoxypropyl methanesulphonate | HMDB | Decyl methyl ketone | HMDB | Dodecan-2-one | HMDB | Dodecanone-(2) | HMDB | Methyl decyl ketone | HMDB | N-Decyl methyl ketone | HMDB | 2,3-epoxypropyl Methanesulphonate | biospider | N-decyl methyl ketone | biospider |
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Predicted Properties | |
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Chemical Formula | C12H24O |
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IUPAC name | dodecan-2-one |
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InChI Identifier | InChI=1S/C12H24O/c1-3-4-5-6-7-8-9-10-11-12(2)13/h3-11H2,1-2H3 |
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InChI Key | LSKONYYRONEBKA-UHFFFAOYSA-N |
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Isomeric SMILES | CCCCCCCCCCC(C)=O |
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Average Molecular Weight | 184.3184 |
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Monoisotopic Molecular Weight | 184.18271539 |
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Classification |
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Description | belongs to the class of organic compounds known as ketones. These are organic compounds in which a carbonyl group is bonded to two carbon atoms R2C=O (neither R may be a hydrogen atom). Ketones that have one or more alpha-hydrogen atoms undergo keto-enol tautomerization, the tautomer being an enol. |
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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 | Ketones |
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Alternative Parents | |
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Substituents | - Ketone
- Organic oxide
- Hydrocarbon derivative
- Aliphatic acyclic compound
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Molecular Framework | Aliphatic acyclic compounds |
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External Descriptors | |
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Ontology |
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Disposition | Route of exposure: Source: Biological location: |
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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 | Liquid | |
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Physical Description | Not Available | |
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Mass Composition | C 78.20%; H 13.12%; O 8.68% | DFC |
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Melting Point | Mp 21° | DFC |
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Boiling Point | Bp3.5 101° | 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 | Not Available | |
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Refractive Index | n20D 1.4340 | DFC |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0a4l-9000000000-34e6acbca9cad7e87122 | JSpectraViewer | MoNA | GC-MS | GC-MS Spectrum - EI-B (Non-derivatized) | splash10-0a4l-9000000000-34e6acbca9cad7e87122 | JSpectraViewer | MoNA | Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-0006-9200000000-0353d00aa5e15385eb24 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kr-0900000000-ab1933445b5a3d042154 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-5900000000-9126f214b8985aa86560 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052f-9100000000-37d18b291c83e062574a | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-001i-0900000000-cf9811fb05e574985341 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-001i-2900000000-aa662eccf2d30e16197d | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9300000000-d14edf445ec441bbc9e3 | JSpectraViewer | MS | Mass Spectrum (Electron Ionization) | splash10-0a4l-9000000000-3293f8f85d26475dec63 | JSpectraViewer | MoNA | 1D NMR | 1H NMR Spectrum | Not Available | JSpectraViewer | 1D NMR | 13C NMR Spectrum | Not Available | JSpectraViewer |
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External Links |
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ChemSpider ID | 21153 |
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ChEMBL ID | CHEMBL2228472 |
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KEGG Compound ID | C14996 |
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Pubchem Compound ID | 22556 |
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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 | HMDB31019 |
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CRC / DFC (Dictionary of Food Compounds) ID | CPX72-C:CPX72-C |
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EAFUS ID | Not Available |
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Dr. Duke ID | Not Available |
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BIGG ID | Not Available |
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KNApSAcK ID | C00029455 |
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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 | rw1051921 |
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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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fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| citrus |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| floral |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| orange |
- 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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