Record Information |
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Version | 1.0 |
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Creation date | 2010-04-08 22:11:31 UTC |
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Update date | 2019-11-26 03:10:52 UTC |
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Primary ID | FDB014879 |
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Secondary Accession Numbers | Not Available |
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Chemical Information |
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FooDB Name | 1H-Pyrrole-2-carboxaldehyde |
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Description | 1H-Pyrrole-2-carboxaldehyde, also known as alpha-pyrrolaldehyde or 2-carboxaldehyde-1H-pyrrole, belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. 1H-Pyrrole-2-carboxaldehyde is an extremely weak basic (essentially neutral) compound (based on its pKa). 1H-Pyrrole-2-carboxaldehyde is an ethereal tasting compound. 1H-Pyrrole-2-carboxaldehyde has been detected, but not quantified in, several different foods, such as asparagus, coffee and coffee products, evergreen blackberries, pulses, and tea. This could make 1H-pyrrole-2-carboxaldehyde a potential biomarker for the consumption of these foods. |
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CAS Number | 1003-29-8 |
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Structure | |
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Synonyms | Synonym | Source |
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1(H)-Pyrrole carboxaldehyde | ChEBI | 1-Pyrrole-2-carboxaldehyde | ChEBI | 1H-Pyrrole-2-carboxyaldehyde | ChEBI | 2-Carboxaldehyde-1H-pyrrole | ChEBI | 2-Formylpyrrole | ChEBI | 2-Pyrrolaldehyde | ChEBI | 2-Pyrrolcarbaldehyde | ChEBI | 2-Pyrrole aldehyde | ChEBI | 2-Pyrrolecarbaldehyde | ChEBI | 2-Pyrrolecarboxaldehyde | ChEBI | 2-Pyrrolylcarboxaldehyde | ChEBI | alpha-Pyrrolaldehyde | ChEBI | Pyrrol-2-carboxaldehyde | ChEBI | Pyrrole-2-aldehyde | ChEBI | Pyrrole-2-carbaldehyde | ChEBI | a-Pyrrolaldehyde | Generator | Α-pyrrolaldehyde | Generator | 1( H)-Pyrrole carboxaldehyde | HMDB | 1H-Pyrrole-2-carbaldehyde | HMDB | Pyrrole-2-carboxaldehyde | HMDB | Pyrrole-2-carboxaldehyde (8ci) | HMDB | 1H-Pyrrole-2-carboxaldehyde | ChEBI | α-pyrrolaldehyde | biospider | 1( H)-pyrrole carboxaldehyde | biospider | 1H-pyrrole-2-carboxyaldehyde | biospider | 2-carboxaldehyde-1H-pyrrole | biospider | Pyrrole-2-carboxaldehyde (8CI) | biospider | α-pyrrolaldehyde | Generator |
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Predicted Properties | |
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Chemical Formula | C5H5NO |
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IUPAC name | 1H-pyrrole-2-carbaldehyde |
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InChI Identifier | InChI=1S/C5H5NO/c7-4-5-2-1-3-6-5/h1-4,6H |
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InChI Key | ZSKGQVFRTSEPJT-UHFFFAOYSA-N |
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Isomeric SMILES | O=CC1=CC=CN1 |
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Average Molecular Weight | 95.0993 |
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Monoisotopic Molecular Weight | 95.037113787 |
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Classification |
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Description | Belongs to the class of organic compounds known as aryl-aldehydes. Aryl-aldehydes are compounds containing an aldehyde group directly attached to an aromatic ring. |
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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-aldehydes |
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Alternative Parents | |
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Substituents | - Aryl-aldehyde
- 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 | C 63.15%; H 5.30%; N 14.73%; O 16.82% | DFC |
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Melting Point | Mp 50-51° | DFC |
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Boiling Point | Bp2 78° | DFC |
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Experimental Water Solubility | Not Available | |
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Experimental logP | 0.64 | 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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Predicted GC-MS | 1H-Pyrrole-2-carboxaldehyde, non-derivatized, Predicted GC-MS Spectrum - 70eV, Positive | splash10-0002-9000000000-5f2e8ffab711dbfed89a | 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 | splash10-0002-9000000000-8b5ca5b4e63626d5b0c9 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Positive | splash10-00kb-9000000000-b56e5fbfb2163d229a21 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Positive | splash10-014i-9000000000-b40daf136319bc0639bf | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 10V, Negative | splash10-0006-9000000000-146097e8a420f5d9d128 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 20V, Negative | splash10-0006-9000000000-fa12013eb915691d9b66 | Spectrum | Predicted MS/MS | Predicted LC-MS/MS Spectrum - 40V, Negative | splash10-0006-9000000000-3d161254a77dfc3829c2 | Spectrum |
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NMR | Not Available |
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External Links |
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ChemSpider ID | 13254 |
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ChEMBL ID | CHEMBL2229658 |
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KEGG Compound ID | Not Available |
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Pubchem Compound ID | 13854 |
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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 | HMDB36057 |
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CRC / DFC (Dictionary of Food Compounds) ID | JWX96-I:JWX96-I |
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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 | rw1279691 |
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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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ethereal |
- 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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