Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:12 UTC |
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Update date | 2019-11-26 02:59:58 UTC |
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Primary ID | FDB004343 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 3-Pentanone |
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Description | 3-pentanone, also known as diethyl ketone or ethyl propionyl, is a member of the class of compounds known as ketones. Ketones 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. Thus, 3-pentanone is considered to be an oxygenated hydrocarbon lipid molecule. 3-pentanone is soluble (in water) and an extremely weak acidic compound (based on its pKa). 3-pentanone is an acetone and ethereal tasting compound and can be found in a number of food items such as strawberry guava, ceylon cinnamon, beech nut, and pak choy, which makes 3-pentanone a potential biomarker for the consumption of these food products. |
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CAS Number | 96-22-0 |
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Structure | |
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Synonyms | Synonym | Source |
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Not Available | Not Available |
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Predicted Properties | |
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Chemical Formula | C5H10O |
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IUPAC name | pentan-3-one |
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InChI Identifier | InChI=1S/C5H10O/c1-3-5(6)4-2/h3-4H2,1-2H3 |
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InChI Key | FDPIMTJIUBPUKL-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(=O)CC |
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Average Molecular Weight | 86.1323 |
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Monoisotopic Molecular Weight | 86.073164942 |
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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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Ontology | No ontology term |
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Physico-Chemical Properties |
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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 | Not Available | |
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Melting Point | -39 oC | |
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Boiling Point | Not Available | |
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Experimental Water Solubility | 45.9 mg/mL at 25 oC | YALKOWSKY,SH & HE,Y (1992) |
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Experimental logP | 0.99 | HANSCH,C ET AL. (1995) |
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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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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0a6r-9000000000-9da8109ebab63cfca426 | 2015-03-01 | View Spectrum | GC-MS | 3-Pentanone, non-derivatized, GC-MS Spectrum | splash10-056r-9000000000-7d83e3628aaaa93df5bc | Spectrum | GC-MS | 3-Pentanone, non-derivatized, GC-MS Spectrum | splash10-0a6r-9000000000-c1a7a86d837131566f02 | Spectrum | GC-MS | 3-Pentanone, non-derivatized, GC-MS Spectrum | splash10-0a4i-9000000000-8c54b4d20d574dc02730 | Spectrum | GC-MS | 3-Pentanone, non-derivatized, GC-MS Spectrum | splash10-056r-9000000000-ee9204007b48c301923d | Spectrum | Predicted GC-MS | 3-Pentanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-056r-9000000000-9ee5069fc48c94b09c82 | 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 | splash10-000i-9000000000-65dcd4797edeb085bc61 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-000i-9000000000-d1db84dbe8094ca128d3 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0gdi-9000000000-d6cf3b6970a13463d702 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-4ab73512e327c754b0eb | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-7f974c9b3ed799f98d28 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014i-9000000000-c45078c23b6e598e6f70 | 2015-05-27 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 400 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental) | | Spectrum |
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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 | 7288 |
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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 | Not Available |
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EAFUS ID | Not Available |
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Dr. Duke ID | PENTAN-3-ONE |
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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 | 96-22-0 |
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GoodScent ID | rw1042361 |
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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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ether |
- Arn, H, Acree TE. “Flavornet: A database of aroma compounds based on odor potency in natural products”. Developments in Food Science 40 (1998): 27. doi:10.1016/S0167-4501(98)80029-0
| ethereal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| acetone |
- 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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