Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:06:18 UTC |
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Update date | 2019-11-26 03:00:06 UTC |
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Primary ID | FDB004573 |
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Secondary Accession Numbers | |
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Chemical Information |
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FooDB Name | Pyrrol-2-methylketone |
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Description | 2-acetylpyrrole, also known as 1-(1h-pyrrol-2-yl)1-ethanone or 2-pyrrolyl methyl ketone, is a member of the class of compounds known as aryl alkyl ketones. Aryl alkyl ketones are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. 2-acetylpyrrole is soluble (in water) and a very weakly acidic compound (based on its pKa). 2-acetylpyrrole is a bread, coumarin, and licorice tasting compound and can be found in a number of food items such as green vegetables, tea, nuts, and white mustard, which makes 2-acetylpyrrole a potential biomarker for the consumption of these food products. |
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CAS Number | 1072-83-9 |
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Structure | |
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Synonyms | Synonym | Source |
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1-(1H-Pyrrol-2-yl)1-ethanone | ChEBI | 1-(1H-Pyrrol-2-yl)ethan-1-one | ChEBI | 1-(1H-Pyrrol-2-yl)ethanone | ChEBI | 1-(1H-Pyrrole-2-yl)-ethanone | ChEBI | 1-(2-Pyrrolyl)-1-ethanone | ChEBI | 2-Acetyl-1H-pyrrole | ChEBI | 2-Pyrrolyl methyl ketone | ChEBI | 2-Pyrrolylethanone | ChEBI | Methyl pyrrol-2-yl ketone | ChEBI | Pyrrole-alpha-methyl ketone | ChEBI | Pyrrole-a-methyl ketone | Generator | Pyrrole-α-methyl ketone | Generator | 1-(1H-Pyrrol-2-yl)-ethanone | HMDB | 1-(1H-Pyrrol-2-yl)ethanone (acetylpyrrole) | HMDB | 1-(1H-Pyrrol-2-yl)ethanone, 9ci | HMDB | 1H-Pyrrole, 2-acetyl | HMDB | 2-Acetopyrrole | HMDB | 2-Acetyl pyrrole | HMDB | 2-Acetyl-1H-indole | HMDB | FEMA 3202 | HMDB | Ketone, methyl pyrrol-2-yl | HMDB | Methyl 2-pyrrolyl ketone | HMDB | Methyl 2-pyrryl ketone | HMDB | Pseudoacetylpyrrole | HMDB | Pyrrole, 2-acetyl | HMDB | Pyrrole-b-methyl ketone | HMDB | PYRRYL-alpha-methyl ketone | HMDB |
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Predicted Properties | |
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Chemical Formula | C6H7NO |
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IUPAC name | 1-(1H-pyrrol-2-yl)ethan-1-one |
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InChI Identifier | InChI=1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3 |
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InChI Key | IGJQUJNPMOYEJY-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C1=CC=CN1 |
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Average Molecular Weight | 109.1259 |
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Monoisotopic Molecular Weight | 109.052763851 |
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Classification |
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Description | Belongs to the class of organic compounds known as aryl alkyl ketones. These are ketones have the generic structure RC(=O)R', where R = aryl group and R'=alkyl group. |
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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 | Aryl alkyl ketones |
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Alternative Parents | |
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Substituents | - Aryl alkyl ketone
- Substituted pyrrole
- Heteroaromatic compound
- Pyrrole
- Azacycle
- Organoheterocyclic compound
- Organic nitrogen compound
- Organopnictogen compound
- Organic oxide
- Hydrocarbon derivative
- Organonitrogen compound
- Aromatic heteromonocyclic compound
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Molecular Framework | Aromatic heteromonocyclic 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 | 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 | 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) | splash10-052f-9200000000-2bc5864091cc4cf9f404 | 2015-03-01 | View Spectrum | Predicted GC-MS | Pyrrol-2-methylketone, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0006-9100000000-5526118d81a9a57eb1c2 | Spectrum | Predicted GC-MS | Pyrrol-2-methylketone, 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 | splash10-03di-4900000000-9124195e1b92e4e48053 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ox-9400000000-80e751bf81f32b9f0fb1 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014l-9000000000-20386c3094da46e7881a | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0a4i-1900000000-ff90800e24b3f96db964 | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0a4i-3900000000-d19af8bc2956171cdf6d | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-fd50b54e24b4ad84badb | 2016-08-03 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-066r-9800000000-524b0a3f276bbaac736e | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-014i-9000000000-3f070060c5785123e18c | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-00kf-9000000000-a37fac17d45f4a9e4258 | 2021-09-22 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-2900000000-bfdf62c9a06dc1f0fe81 | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-0006-9100000000-e0e7baa1e1a9403fc5ad | 2021-09-23 | View Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-0006-9000000000-f8a1403a55e3db5dc786 | 2021-09-23 | 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, 25.16 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 | 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 | PYRROL-2-METHYLKETONE |
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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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nut |
- 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
| walnut |
- 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
| bread |
- 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 | — 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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