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1-(3,5-Dimethylpyrazinyl)ethan-1-on
Ethanone, 1-(3,5-dimethylpyrazinyl)- · FEMA 3327 · 2-ACETYL-3,5(6)-DIMETHYLPYRAZINE · 1-(3,5-Dimethylpyrazin-2-yl)ethanone · 2-ACETYL-3,5(OR 6)-DIMETHYLPYRAZINE · FEMA NUMBER 3327 · Einecs 259-076-0 · 2-Acetyl-3,5-diMethy
Identifikatoren & physikalische Daten
| CAS No. | 54300-08-2 |
|---|---|
| Summenformel | C8H10N2O |
| Durchschnittliche Molmasse | 150,18 g/mol |
| Monoisotopische Masse | 150,07931294 g/mol |
| SMILES | CC(=O)c1ncc(C)nc1C |
| InChIKey | UCGOSAWBWFUKDT-UHFFFAOYSA-N |
| PubChem CID | 104721 |
| ChEBI | CHEBI:173403 |
| EC No. | 259-076-0 |
| DTXSID | DTXSID1068938 |
| Lokaler Name | 1-(3,5-Dimethylpyrazinyl)ethan-1-on |
Chemische & physikalische Eigenschaften
| XLogP | 0,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 42,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 158 |
| Aromastoffe | EU Flavoring substances |
| Siedepunkt | 70.00 °C. @ 7.00 mm Hg70 °C7 mm Hg(lit.) |
| Dichte | 1.073 g/mL at 25 °C(lit.) |
| Dampfdruck | 3 mm Hg ( 20 °C) |
| FEMA | 3327 | 2-ACETYL-3,5(AND 6)-DIMETHYLPYRAZINE |
| Brechungsindex | n20/D 1.517(lit.) |
| Flammpunkt | 195 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | 1.25±0.10(Predicted) |
| Farbe | Colorless to Light orange to Yellow |
| Geruch | at 0.10 % in propylene glycol. nutty roasted hazelnut |
| Geruchsart | nutty |
| JECFA Number | 786 |
| LogP (Verteilungskoeffizient) | 1.08 |
| CAS Datenbank | 54300-08-2(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanone, 1-(3,5-dimethylpyrazinyl)-(54300-08-2) |
| EPA chemische Informationen | Ethanone, 1-(3,5-dimethylpyrazinyl)- (54300-08-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 6.3% (90 of 1421) of reports.WarningH302 (90.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P270, P271, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1421 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Ethanone, 1-(3,5-dimethylpyrazinyl)-Commission Regulation (EC) No 1565/2000 (Repealed by Com. Implementing Reg. (EU) No 872/2012)Ethanone, 1-(3,5-dimethylpyrazinyl)-: 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 | Acute Tox. 4 (90.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2933998090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39 |
Anwendungen & Verwendung
Occurrence
Reported found in coffee
Herstellung & Synthese
synthetische
From the corresponding dimethyl-ethylpyrazine by bromination, followed by oxidation to the ketone