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2,6-Dimethyl-4-pyron
2,6-dimethyl- · 2,6-DiMethylgaMapyraone · 2,6-DIMETHYL-GAMMA-PYRONE · AURORA KA-6632 · 2,6-Dimethyl-4H-pyra · 2,6-DIMETHYL-G-PYRONE · 2,6-DIMETHYL-4-PYRONE · 2,6-Dimethyl-y-pyrone
Identifikatoren & physikalische Daten
| CAS No. | 1004-36-0 |
|---|---|
| Summenformel | C7H8O2 |
| Durchschnittliche Molmasse | 124,14 g/mol |
| Monoisotopische Masse | 124,0524295 g/mol |
| SMILES | Cc1cc(=O)cc(C)o1 |
| InChIKey | VSYFZULSKMFUJJ-UHFFFAOYSA-N |
| PubChem CID | 13862 |
| ChEMBL | CHEMBL223295 |
| EC No. | 213-719-1 |
| DTXSID | DTXSID6074415 |
| Lokaler Name | 2,6-Dimethyl-4-pyron |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 179 |
| SpringerMaterials Properties | Density |
| LogP (Verteilungskoeffizient) | 0.1 |
| Schmelzpunkt | 133-137 °C(lit.) |
| Siedepunkt | 248-250 °C(lit.) |
| Dichte | 0.9953 |
| Brechungsindex | 1.5300 (estimate) |
| Flammpunkt | 248-250°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | Crystalline Powder or Crystals |
| Farbe | White to beige |
| Löslichkeit | Slightly soluble in water. |
| BRN | 107418 |
| InChI | 1S/C7H8O2/c1-5-3-7(8)4-6(2)9-5/h3-4H,1-2H3 |
| InChIKey | VSYFZULSKMFUJJ-UHFFFAOYSA-N |
| SMILES | CC1=CC(=O)C=C(C)O1 |
| LogP (Verteilungskoeffizient) | 0.100 |
| CAS Datenbank | 1004-36-0(CAS DataBase Reference) |
| NIST chemische Informationen | 4H-Pyran-4-one, 2,6-dimethyl-(1004-36-0) |
| EPA chemische Informationen | 2,6-Dimethyl-4H-pyran-4-one (1004-36-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P270, P301+P317, P330, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 48 reports by companies from 3 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29329995 |
| RTECS-Nr. | UQ0780000 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Sicherheitshinweise (S) | 36/37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
2,6-Dimethyl-4H-pyran-4-one is used as a fragrance ingredient.