Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:10:14 UTC |
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Update date | 2019-11-26 03:07:01 UTC |
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Primary ID | FDB012547 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 2-Pentanone |
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Description | 2-Pentanone 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. Thus, 2-pentanone is considered to be an oxygenated hydrocarbon. 2-Pentanone is a sweet, alcohol, and banana tasting compound. 2-Pentanone is found, on average, in the highest concentration within milk (cow) and beer. 2-Pentanone has also been detected, but not quantified in, several different foods, such as carrots (Daucus carota ssp. sativus), fats and oils, asparagus (Asparagus officinalis), evergreen blackberries (Rubus laciniatus), and fruits. This could make 2-pentanone a potential biomarker for the consumption of these foods. 2-Pentanone, with regard to humans, has been found to be associated with several diseases such as nonalcoholic fatty liver disease, crohn's disease, and ulcerative colitis; 2-pentanone has also been linked to the inborn metabolic disorder celiac disease. Based on a literature review a significant number of articles have been published on 2-Pentanone. |
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CAS Number | 107-87-9 |
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Structure | |
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Synonyms | Synonym | Source |
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Methyl propyl ketone | ChEBI | Ethyl acetone | HMDB | Ethylacetone | HMDB | FEMA 2842 | HMDB | Methyl N-propyl ketone | HMDB | Methyl-N-propyl ketone | HMDB | Methyl-propyl-cetone | HMDB | Methylpropyl ketone | HMDB | Metylopropyloketon | HMDB | MPK | HMDB | N-C3H7COCH3 | HMDB | N-Propyl methyl ketone | HMDB | PENTAN-2-one | HMDB | Pentanone | HMDB | Pentanone-2 | HMDB | Propyl methyl ketone | HMDB | 2-Pentanone | ChEBI | Methyl n-propyl ketone | biospider | Methyl propyl ketone [UN1249] [Flammable liquid] | biospider | Methyl-n-propyl ketone | biospider | n-C3H7COCH3 | biospider | N-propyl methyl ketone | biospider | PENTAN-2-ONE | biospider |
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Predicted Properties | |
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Chemical Formula | C5H10O |
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IUPAC name | pentan-2-one |
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InChI Identifier | InChI=1S/C5H10O/c1-3-4-5(2)6/h3-4H2,1-2H3 |
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InChI Key | XNLICIUVMPYHGG-UHFFFAOYSA-N |
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Isomeric SMILES | CCCC(C)=O |
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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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Disposition | Route of exposure: Source: Biological location: |
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Role | Industrial application: Biological role: |
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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 69.72%; H 11.70%; O 18.58% | DFC |
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Melting Point | -76.9 oC | |
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Boiling Point | Bp 102° | DFC |
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Experimental Water Solubility | 43 mg/mL at 25 oC | YALKOWSKY,SH & DANNENFELSER,RM (1992) |
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Experimental logP | 0.91 | 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 | d1515 0.81 | DFC |
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Refractive Index | n20D 1.3895 | 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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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-801a958c8ff6cf1a07ac | 2015-03-01 | View Spectrum | GC-MS | 2-Pentanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-cd084d7fb390ed239f79 | Spectrum | GC-MS | 2-Pentanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-a8e31a9aba1a3bc1fe5a | Spectrum | GC-MS | 2-Pentanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-9d6ab400df7dd4c12a37 | Spectrum | GC-MS | 2-Pentanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-b4ba5ddb582a624253c0 | Spectrum | GC-MS | 2-Pentanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-cd084d7fb390ed239f79 | Spectrum | GC-MS | 2-Pentanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-a8e31a9aba1a3bc1fe5a | Spectrum | GC-MS | 2-Pentanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-9d6ab400df7dd4c12a37 | Spectrum | GC-MS | 2-Pentanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-b4ba5ddb582a624253c0 | Spectrum | Predicted GC-MS | 2-Pentanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-88e909b639cb48d4866d | Spectrum | Predicted GC-MS | 2-Pentanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | Not Available | Spectrum | Predicted GC-MS | 2-Pentanone, 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, Negative | splash10-000i-9000000000-0c79c8c6b9ee4aa2a2cd | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000i-9000000000-dbac0805a7ae1a0fc0e6 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-996ef95b676dd2597c22 | 2015-04-25 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-000i-9000000000-2091e44a102d8284a813 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-000l-9000000000-d95b6779e7356054e2c3 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0a4l-9000000000-46c08aba8255f2290666 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-00kr-9000000000-1c38ed487f1bcb4aeee8 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-014r-9000000000-3f64843cdd14d5d31f06 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9000000000-c73f068d1777d33c5140 | 2015-04-24 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-014l-9000000000-434302e45aaefa9c6cdb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9000000000-3d025173fd6728c786c6 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-4de45b52e8c77166cc36 | 2021-09-22 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 100 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 1000 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 200 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 300 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 400 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 500 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 600 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 700 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 800 MHz, D2O, predicted) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 900 MHz, D2O, predicted) | | Spectrum |
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External Links |
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ChemSpider ID | 7607 |
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ChEMBL ID | CHEMBL45345 |
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KEGG Compound ID | C01949 |
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Pubchem Compound ID | 7895 |
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Pubchem Substance ID | Not Available |
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ChEBI ID | 16472 |
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Phenol-Explorer ID | Not Available |
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DrugBank ID | Not Available |
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HMDB ID | HMDB34235 |
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CRC / DFC (Dictionary of Food Compounds) ID | HHW52-Q:HHW52-Q |
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EAFUS ID | 2900 |
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Dr. Duke ID | PENTAN-2-ONE|METHYL-N-PROPYL-KETONE |
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BIGG ID | Not Available |
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KNApSAcK ID | Not Available |
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HET ID | PNH |
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Food Biomarker Ontology | Not Available |
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VMH ID | Not Available |
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Flavornet ID | 107-87-9 |
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GoodScent ID | rw1009121 |
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SuperScent ID | 7895 |
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Wikipedia ID | 2-Pentanone |
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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
| fruit |
- 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
| potato |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| alcohol |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| fishy |
- Dunkel, M. et al. SuperScent – a database of flavors and scents. Nucleic Acids Research 2008, doi:10.1093/nar/gkn695
| sweet |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| fruity |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| ethereal |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| wine |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| banana |
- 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.
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Files |
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MSDS | show |
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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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