| Record Information |
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| Version | 1.0 |
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| Creation date | 2018-04-16 12:37:51 UTC |
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| Update date | 2018-04-17 10:54:46 UTC |
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| FoodComEx ID | PC001135 |
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| FoodDB Record | FDB014879 |
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| Chemical Information |
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| Name | 1H-Pyrrole-2-carboxaldehyde |
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| Description | Constituent of numerous plant subspecies including tea, coffee and various legumes. 1H-Pyrrole-2-carboxaldehyde is found in tea, coffee and coffee products, and pulses. |
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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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| α-pyrrolaldehyde | biospider | | 1-Pyrrole-2-carboxaldehyde | biospider | | 1( H)-pyrrole carboxaldehyde | biospider | | 1(H)-Pyrrole carboxaldehyde | ChEBI | | 1H-Pyrrole-2-carbaldehyde | biospider | | 1H-pyrrole-2-carboxyaldehyde | biospider | | 2-carboxaldehyde-1H-pyrrole | biospider | | 2-Formylpyrrole | db_source | | 2-Pyrrolaldehyde | biospider | | 2-Pyrrolcarbaldehyde | biospider | | 2-Pyrrolecarbaldehyde | biospider | | 2-Pyrrolecarboxaldehyde | biospider | | 2-Pyrrolylcarboxaldehyde | biospider | | a-Pyrrolaldehyde | Generator | | alpha-Pyrrolaldehyde | ChEBI | | Pyrrol-2-carboxaldehyde | biospider | | Pyrrole-2-aldehyde | db_source | | Pyrrole-2-carbaldehyde | biospider | | Pyrrole-2-carboxaldehyde | biospider | | Pyrrole-2-carboxaldehyde (8CI) | biospider | | α-pyrrolaldehyde | Generator |
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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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| Chemical Taxonomy |
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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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| Physico-Chemical Properties - Experimental |
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| Property | Value | Reference |
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| Experimental logP | 0.64 | HANSCH,C ET AL. (1995) |
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| Experimental Water Solubility | Not Available | |
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| Melting Point | Mp 50-51° | DFC |
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| Foods of Origin |
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| Food | Content Range | Average | Reference |
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| Food | | | Reference |
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| Production Data |
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| Production Method | commercial |
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| Production Method Reference | Not Available |
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| Production Method Reference File | Not Available |
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| Quantity Available | 1 to 5 mg |
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| Delivery Time | 2 weeks |
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| Storage Form | powder |
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| Storage Conditions | 4°C |
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| Stability | Not Available |
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| Purity | >98% |
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| Spectra |
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| Spectral Data Upon Request | Not Available |
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| Provider Information |
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| Contact Name | Contact Institution | Contact Email |
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| Claudine Manach | INRAE, Human Nutrition, Research Center Clermont-Auvergne-Rhône-Alpes, Clermont-Ferrand, FR, F-63122 | claudine.manach@inra.fr |
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| Commercial Vendors |
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| AKSci | J90571 |
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| AKSci | M871 |
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| Toronto Research Chemicals | P997875 |
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