Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:05:46 UTC |
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Update date | 2020-02-24 19:10:43 UTC |
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Primary ID | FDB003364 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 5-Acetyl-3,4-dihydro-2H-pyrrole |
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Description | 5-Acetyl-3,4-dihydro-2H-pyrrole, also known as 2AP or APR, belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. 5-Acetyl-3,4-dihydro-2H-pyrrole is a strong basic compound (based on its pKa). 5-Acetyl-3,4-dihydro-2H-pyrrole is a sweet, ham, and nut tasting compound. 5-Acetyl-3,4-dihydro-2H-pyrrole has been detected, but not quantified in, cereals and cereal products and tortilla chips. This could make 5-acetyl-3,4-dihydro-2H-pyrrole a potential biomarker for the consumption of these foods. |
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CAS Number | 85213-22-5 |
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Structure | |
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Synonyms | Synonym | Source |
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2-Acetyl-4,5-dihydro-3H-pyrrole | ChEBI | 2AP | ChEBI | APR | ChEBI | 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone | HMDB | 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone, 9ci | HMDB | 1-Pyrroline, 2-acetyl | HMDB | 2-Acetyl-1-pyrolline | HMDB | 2-Acetyl-1-pyrroline | HMDB | 2-Acetylpyrroline | HMDB | 1-(3,4-Dihydro-2H-pyrrol-5-yl)ethanone, 9CI | db_source |
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Predicted Properties | |
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Chemical Formula | C6H9NO |
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IUPAC name | 1-(3,4-dihydro-2H-pyrrol-5-yl)ethan-1-one |
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InChI Identifier | InChI=1S/C6H9NO/c1-5(8)6-3-2-4-7-6/h2-4H2,1H3 |
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InChI Key | DQBQWWSFRPLIAX-UHFFFAOYSA-N |
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Isomeric SMILES | CC(=O)C1=NCCC1 |
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Average Molecular Weight | 111.1418 |
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Monoisotopic Molecular Weight | 111.068413915 |
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Classification |
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Description | belongs to the class of organic compounds known as pyrrolines. Pyrrolines are compounds containing a pyrroline ring, which is a five-member unsaturated aliphatic ring with one nitrogen atom and four carbon atoms. |
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Kingdom | Organic compounds |
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Super Class | Organoheterocyclic compounds |
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Class | Pyrrolines |
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Sub Class | Not Available |
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Direct Parent | Pyrrolines |
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Alternative Parents | |
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Substituents | - Pyrroline
- Ketimine
- Ketone
- Propargyl-type 1,3-dipolar organic compound
- Organic 1,3-dipolar compound
- Azacycle
- Carbonyl group
- Organopnictogen compound
- Organooxygen compound
- Organonitrogen compound
- Organic oxygen compound
- Organic nitrogen compound
- Imine
- Hydrocarbon derivative
- Organic oxide
- Aliphatic heteromonocyclic compound
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Molecular Framework | Aliphatic 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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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 | C 64.84%; H 8.16%; N 12.60%; O 14.40% | DFC |
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Melting Point | Not Available | |
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Boiling Point | Bp15 26-28° | 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 | Not Available | |
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Spectra |
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Spectra | Spectrum Type | Description | Splash Key | View |
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Predicted GC-MS | Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive | splash10-014l-9000000000-b2ec2a5a737593af1876 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Positive | splash10-03di-5900000000-ba7d8b3068bce1b47b39 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-01ox-9300000000-d40b8a0858de158c3dd1 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-00kf-9000000000-93e30e06cf0f3fac2e9e | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-03di-1900000000-c99599e8eef94b8c0068 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-03di-3900000000-24d2c60642b551195027 | JSpectraViewer | Predicted LC-MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-014l-9000000000-a6046c2688bcfbb4c313 | JSpectraViewer |
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External Links |
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ChemSpider ID | 456071 |
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ChEMBL ID | Not Available |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 522834 |
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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 | HMDB31308 |
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CRC / DFC (Dictionary of Food Compounds) ID | CWJ13-Q:CWJ13-Q |
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EAFUS ID | 52 |
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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 | 85213-22-5 |
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GoodScent ID | rw1552381 |
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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
| roast |
- 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
| nutty |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| roasted |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| ham |
- The Good Scents Company (2009). Flavor and fragrance information catalog. <http://www.thegoodscentscompany.com/allprod.html> Accessed 15.10.23.
| sweet |
- 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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