Record Information |
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Version | 1.0 |
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Creation date | 2015-05-07 19:51:44 UTC |
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Update date | 2019-11-26 03:21:52 UTC |
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Primary ID | FDB030703 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | butan-2-one |
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Description | Butanone, also known as methyl ethyl ketone or mek, 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, butanone is considered to be an oxygenated hydrocarbon lipid molecule. Butanone is soluble (in water) and an extremely weak acidic compound (based on its pKa). Butanone is an acetone, camphor, and ethereal tasting compound and can be found in a number of food items such as arctic blackberry, onion-family vegetables, sweet orange, and devilfish, which makes butanone a potential biomarker for the consumption of these food products. Butanone can be found primarily in blood, feces, saliva, and urine, as well as in human pancreas and stratum corneum tissues. Moreover, butanone is found to be associated with alcoholism. Butanone is a non-carcinogenic (not listed by IARC) potentially toxic compound. |
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CAS Number | 78-93-3 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Butanon | ChEBI | 2-Butanone | ChEBI | 3-Butanone | ChEBI | Aethylmethylketon | ChEBI | Butanone 2 | ChEBI | C2H5COCH3 | ChEBI | Ethyl methyl cetone | ChEBI | Ethyl methyl ketone | ChEBI | Ethyl(methyl) ketone | ChEBI | Ethylmethyl ketone | ChEBI | Ethylmethylketon | ChEBI | Meetco | ChEBI | MEK | ChEBI | Methyl acetone | ChEBI | Methyl ethyl cetone | ChEBI | Methyl ethyl ketone | ChEBI | Methyl(ethyl) ketone | ChEBI | Methylacetone | ChEBI | Methylethyl ketone | ChEBI | Methylethylketon | ChEBI | Oxobutane | ChEBI | Butan-2-one | Kegg | Butanone | ChEBI |
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Predicted Properties | |
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Chemical Formula | C4H8O |
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IUPAC name | butan-2-one |
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InChI Identifier | InChI=1S/C4H8O/c1-3-4(2)5/h3H2,1-2H3 |
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InChI Key | ZWEHNKRNPOVVGH-UHFFFAOYSA-N |
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Isomeric SMILES | CCC(C)=O |
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Average Molecular Weight | 72.1057 |
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Monoisotopic Molecular Weight | 72.057514878 |
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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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Process | Industrial process: Naturally occurring process: |
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Role | Environmental role: Industrial application: |
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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 | Not Available | |
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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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EI-MS/GC-MS | Type | Description | Splash Key | View |
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EI-MS | Mass Spectrum (Electron Ionization) | splash10-0006-9000000000-389580382a5be690811f | 2014-09-20 | View Spectrum | GC-MS | 2-Butanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-6d2b5f585a1d1bc5a8fb | Spectrum | GC-MS | 2-Butanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-9d38ccb9b91100a7ec9a | Spectrum | GC-MS | 2-Butanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-c956d364a703ad576f74 | Spectrum | GC-MS | 2-Butanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-6d2b5f585a1d1bc5a8fb | Spectrum | GC-MS | 2-Butanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-9d38ccb9b91100a7ec9a | Spectrum | GC-MS | 2-Butanone, non-derivatized, GC-MS Spectrum | splash10-0006-9000000000-c956d364a703ad576f74 | Spectrum | Predicted GC-MS | 2-Butanone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9000000000-4e6c1888a6b9f92a7e0c | Spectrum | Predicted GC-MS | 2-Butanone, 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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MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated) | splash10-05fr-9000000000-ce6384a82cdbc3c32131 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated) | splash10-05fr-9000000000-d2220466d540748715a6 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated) | splash10-00di-9000000000-5c396f6150d62df63bf8 | 2012-07-24 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI RMU-7M) , Positive | splash10-0006-9000000000-342b15824555f25c17ae | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80B) , Positive | splash10-0006-9000000000-9d38ccb9b91100a7ec9a | 2012-08-31 | View Spectrum | MS/MS | LC-MS/MS Spectrum - EI-B (HITACHI M-80) , Positive | splash10-0006-9000000000-c956d364a703ad576f74 | 2012-08-31 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05fr-9000000000-df1c4f4393ad8e083cee | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-9000000000-5db9dc68e554d23fe4ca | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-e76aaa16e1218b6b92e0 | 2015-05-26 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-05fr-9000000000-df1c4f4393ad8e083cee | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0ab9-9000000000-5db9dc68e554d23fe4ca | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0a4i-9000000000-e76aaa16e1218b6b92e0 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-75ee4bf0cca979df2fee | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-a0882d603db69a60cd2b | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pb9-9000000000-2b71687b4480da0a40a8 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-75ee4bf0cca979df2fee | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00di-9000000000-a0882d603db69a60cd2b | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0pb9-9000000000-2b71687b4480da0a40a8 | 2015-05-27 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-0a4i-9000000000-1924391f943e092b4486 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0a4i-9000000000-b1f7b08e06d7bb20906d | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-052o-9000000000-d0609c2afd15f75e6cbb | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-00di-9000000000-77e5dcf17bd83eca2c67 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-00dl-9000000000-91a2cd469019aa3b0b9c | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-fa8f185babb9571dbb91 | 2021-09-23 | View Spectrum |
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NMR | Type | Description | | View |
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1D NMR | 1H NMR Spectrum (1D, 500 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 1H NMR Spectrum (1D, 90 MHz, CDCl3, experimental) | | Spectrum | 1D NMR | 13C NMR Spectrum (1D, 15.09 MHz, CDCl3, experimental) | | Spectrum | 2D NMR | [1H, 13C]-HSQC NMR Spectrum (2D, 600 MHz, H2O, 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 | 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 | Not Available |
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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 | 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 | Not Available |
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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
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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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