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2,3,6-Trimethylphenol
2,3,6-Trimethylpenol · Phenol,2,3,6-trimethyl- · FEMA 3963 · 2,3,6-trimethyl · Trimethylphenol,95% · 2,3,6-Trimethy/pheno · 2,3,6-TRIMETHYLPHENOL · 3-HYDROXYPSEUDOCUMENE
Identifikatoren & physikalische Daten
| CAS No. | 2416-94-6 |
|---|---|
| Summenformel | C9H12O |
| Durchschnittliche Molmasse | 136,19 g/mol |
| Monoisotopische Masse | 136,088815 g/mol |
| SMILES | Cc1ccc(C)c(O)c1C |
| InChIKey | QQOMQLYQAXGHSU-UHFFFAOYSA-N |
| PubChem CID | 17016 |
| ChEMBL | CHEMBL3182738 |
| ChEBI | CHEBI:169180 |
| EC No. | 219-330-3 |
| DTXSID | DTXSID6022187 |
| Lokaler Name | 2,3,6-Trimethylphenol |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 111 |
| Schmelzpunkt | 59-62 °C(lit.) |
| Siedepunkt | 215°C |
| Dichte | 0.940 |
| Brechungsindex | 1.5115 (estimate) |
| FEMA | 3963 | 2,3,6-TRIMETHYLPHENOL |
| Flammpunkt | 100 |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | methanol: 0.1 g/mL, clear1.42g/L at 25℃ |
| pKa (Säurekonstante) | 10.77±0.15(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Orange to Green |
| Geruch | char. antiseptic odor |
| JECFA Number | 737 |
| Henry-Konstante | 2.5×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| Hauptanwendungen | flavors and fragrances |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | 1S/C9H12O/c1-6-4-5-7(2)9(10)8(6)3/h4-5,10H,1-3H3 |
| InChIKey | QQOMQLYQAXGHSU-UHFFFAOYSA-N |
| SMILES | Cc1ccc(C)c(O)c1C |
| LogP (Verteilungskoeffizient) | 2.80 |
| CAS Datenbank | 2416-94-6(CAS DataBase Reference) |
| NIST chemische Informationen | Phenol, 2,3,6-trimethyl-(2416-94-6) |
| EPA chemische Informationen | 2,3,6-Trimethylphenol (2416-94-6) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 1 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2430 8/PG 3 |
| Zollcode | 2907.19.2000 |
| R-Sätze (R) | 37/38-41-36/37/38-34-43-38 |
| Gefahrensymbole | C,Xi |
| Sicherheitshinweise (S) | 26-39-24/25-45-36/37/39-36/37 |
| Gefahrenklasse | 8Eye Dam. 1Skin Irrit. 2Skin Sens. 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrstoffdaten | 2416-94-6(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
2,3,6-Trimethylphenol is used as intermediate for synthetic vitamin E. It is used for manufacturing 2, 3, 5-Trimethylhydroquinone. It is used as intermediate for antioxidants and plastics. It is used as a comonomer for the modification of polyphenylene oxide resins.