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2-Acetyl-1-methylpyrrol
Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)- · FEMA 3184 · 1-METHYL-2-ACETYLPYRROLE · N-METHYL-2-ACETYLPYRROLE · METHYL 1-METHYL-2-PYRROLYL KETONE · 1-(1-Methyl-1H-pyrrol-2-yl)ethan-1-one · FEMA NUMBER 3184 · 2-ACETYL-1-METHYLPYROLE
Identifikatoren & physikalische Daten
| CAS No. | 932-16-1 |
|---|---|
| Summenformel | C7H9NO |
| Durchschnittliche Molmasse | 123,15 g/mol |
| Monoisotopische Masse | 123,06841391 g/mol |
| SMILES | CC(=O)c1cccn1C |
| InChIKey | NZFLWVDXYUGFAV-UHFFFAOYSA-N |
| PubChem CID | 61240 |
| ChEBI | CHEBI:59982 |
| EC No. | 213-247-6 |
| DTXSID | DTXSID6022139 |
| Lokaler Name | 2-Acetyl-1-methylpyrrol |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 22 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 122 |
| SpringerMaterials Properties | Chemical shift |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.037-1.0431.04 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | Soluble (in ethanol) |
| Siedepunkt | 200.00 to 202.00 °C. @ 760.00 mm Hg200-202 °C200-202 °C (lit.) |
| Brechungsindex | 1.539-1.545n20/D 1.542(lit.) |
| Physical Description | Colourless to yellowish liquidEarthy aroma |
| FEMA | 3184 | 1-METHYL-2-ACETYLPYRROLE |
| Flammpunkt | 155 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | -7.46±0.70(Predicted) |
| Farbe | Colorless to Yellow to Orange |
| Wichte | 1.040 |
| Geruch | at 100.00 %. earthy |
| Geruchsart | earthy |
| Biologische Quelle | synthetic |
| JECFA Number | 1306 |
| BRN | 111887 |
| Hauptanwendungen | flavors and fragrances |
| InChI | 1S/C7H9NO/c1-6(9)7-4-3-5-8(7)2/h3-5H,1-2H3 |
| InChIKey | NZFLWVDXYUGFAV-UHFFFAOYSA-N |
| SMILES | CC(=O)c1cccn1C |
| LogP (Verteilungskoeffizient) | 0.66 |
| CAS Datenbank | 932-16-1(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)-(932-16-1) |
| EPA chemische Informationen | 2-Acetyl-1-methylpyrrole (932-16-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 97.8% (89 of 91) of all reports.Not ClassifiedAggregated GHS information provided per 91 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Ethanone, 1-(1-methyl-1H-pyrrol-2-yl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29339900 |
| Sicherheitshinweise (S) | 24/25 |
| Gefahrenklasse | IRRITANT |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Beschreibung
May be prepared from Af-methyl pyrrole and Grignard reagent; by acetylation of 1-methyl-pyrrole.
Occurrence
Reported found as a component in coffee aroma, asparagus, crispbread, cooked beef, black tea, okra and clam.
Verwenden
2-Acetyl-1-methylpyrrole was employed as model pyrrole to investigate the antioxidative activity of nonenzymatic browning reactions. It was employed as catalyst for the sulfonylation of spectinomycin.
Herstellung & Synthese
synthetische
From N-methyl pyrrole and Grignard reagent; by acetylation of 1-methyl-pyrrole.