1-(1H-Pyrrol-2-yl)ethan-1-on
2-ACETYLPYRROLE · 1-(1H-PYRROL-2-YL)ETHAN-1-ONE · 2-Acetyl-1H-pyrrole · ACETYL-2 PYRROLE · 1-(1H-PYRROL-2-YL)-ETHANONE · Ethanone,1-(1H-pyrrol-2-yl)- · FEMA 3202 · 1-(2-Pyrrolyl)-1-ethanone
Identifikatoren & physikalische Daten
| CAS No. | 1072-83-9 |
|---|---|
| Summenformel | C6H7NO |
| Durchschnittliche Molmasse | 109,13 g/mol |
| Monoisotopische Masse | 109,05276384 g/mol |
| SMILES | CC(=O)c1ccc[nH]1 |
| InChIKey | IGJQUJNPMOYEJY-UHFFFAOYSA-N |
| PubChem CID | 14079 |
| ChEMBL | CHEMBL1414126 |
| ChEBI | CHEBI:59981 |
| EC No. | 214-016-2 |
| DTXSID | DTXSID0047084 |
| Lokaler Name | 1-(1H-Pyrrol-2-yl)ethan-1-on |
Chemische & physikalische Eigenschaften
| XLogP | 0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 32,9 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 101 |
| SpringerMaterials Properties | Chemical shift |
| Duftstoffe | Fragrance Ingredient (Methyl 2-pyrrolyl ketone) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 0.93 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Soluble in water and etherSoluble (in ethanol) |
| Siedepunkt | 220.00 °C. @ 760.00 mm Hg220 °C (lit.) |
| Schmelzpunkt | 90 °C88-93 °C (lit.) |
| Physical Description | SolidLight beige to yellowish fine crystalsBready, walnut, licorice-like aroma |
| Dichte | 1.1143 (rough estimate) |
| Brechungsindex | 1.5040 (estimate) |
| FEMA | 3202 | METHYL 2-PYRROLYL KETONE |
| Flammpunkt | 220°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 14.86±0.50(Predicted) |
| Farbe | White to beige |
| Geruch | roasted odor |
| Geruchsart | musty |
| Biologische Quelle | synthetic |
| JECFA Number | 1307 |
| BRN | 1882 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C6H7NO/c1-5(8)6-3-2-4-7-6/h2-4,7H,1H3 |
| InChIKey | IGJQUJNPMOYEJY-UHFFFAOYSA-N |
| SMILES | CC(=O)c1ccc[nH]1 |
| LogP (Verteilungskoeffizient) | 0.93 |
| CAS Datenbank | 1072-83-9(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanone, 1-(1H-pyrrol-2-yl)-(1072-83-9) |
| EPA chemische Informationen | 2-Acetylpyrrole (1072-83-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 2.6% (37 of 1440) of reports.WarningH315 (97.4%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P280, P302+P352, P321, P332+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 1440 reports by companies from 12 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Ethanone, 1-(1H-pyrrol-2-yl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Ethanone, 1-(1H-pyrrol-2-yl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (97.4%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29339990 |
| RTECS-Nr. | OB5970000 |
| R-Sätze (R) | 22-37/38-36/37/38 |
| Gefahrensymbole | Xn,Xi |
| hazard_note | Harmful |
| Sicherheitshinweise (S) | 37/39-26-24/25-36 |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Beschreibung
Methyl 2-pyrrolyl ketone is like bread, walnut, licorice. May be prepared from pyrryl magnesium iodide and acetyl chloride; a volatile flavor component in roasted filberts.
Occurrence
Reported found in essential oils of tobacco leaves, apple, asparagus, onion, baked and fried potato, roasted almonds, wheat bread, cooked chicken, cooked beef and pork, beer, malt whiskey, cocoa, coffee, tea, roasted filberts, and peanuts, peanut butter, potato chips, soybean, coconut, mushrooms, almond, mango, licorice, sweet corn, malt, wort, dried bonito, Bourbon vanilla, chicory root, okra, crab, scallop and clam.
Verwenden
hepatoprotectant, organoleptic
Herstellung & Synthese
synthetische
From pyrrole magnesium iodide and acetyl chloride; a volatile flavor component in roasted filberts