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3-Methoxy-5-methylphenol
ORCINOL MONOMETHYL ETHER · ORCINYL TER · oakmoss phenol · O-Methylorcinol · 0-methylorcinol · 5-METHOXY-M-CRESOL · Methoxymethylphenol · TIMTEC-BB SBB008618
Identifikatoren & physikalische Daten
| CAS No. | 3209-13-0 |
|---|---|
| Summenformel | C8H10O2 |
| Durchschnittliche Molmasse | 138,16 g/mol |
| Monoisotopische Masse | 138,06807956 g/mol |
| SMILES | COc1cc(C)cc(O)c1 |
| InChIKey | NOTCZLKDULMKBR-UHFFFAOYSA-N |
| PubChem CID | 76674 |
| ChEMBL | CHEMBL3187650 |
| ChEBI | CHEBI:167432 |
| EC No. | 221-716-1 |
| DTXSID | DTXSID1047443 |
| Lokaler Name | 3-Methoxy-5-methylphenol |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 103 |
| Duftstoffe | Fragrance Ingredient (3-Methoxy-5-cresol) -> IFRA transparency List |
| Collision Cross Section | 130.1 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID1047443] |
| Schmelzpunkt | 59-63 °C (lit.) |
| Siedepunkt | 259 °C(Press: 755 Torr) |
| Dichte | 1.1106 g/cm3(Temp: 15 °C) |
| Lagerbedingungen | RT, stored under nitrogen |
| Löslichkeit | Very slightly soluble in water, soluble in alcohol and oils |
| pKa (Säurekonstante) | 9.70±0.10(Predicted) |
| Aggregatzustand | powder to crystal |
| Farbe | White to Almost white |
| Wichte | 1.11 |
| Geruch | at 10.00 % in dipropylene glycol. oakmoss fruity iodine woody hay |
| Geruchsart | mossy |
| Kosmetik-Inhaltsstoffe Funktionen | PERFUMING |
| InChI | InChI=1S/C8H10O2/c1-6-3-7(9)5-8(4-6)10-2/h3-5,9H,1-2H3 |
| InChIKey | NOTCZLKDULMKBR-UHFFFAOYSA-N |
| SMILES | C1(O)=CC(C)=CC(OC)=C1 |
| LogP (Verteilungskoeffizient) | 2.385 (est) |
| CAS Datenbank | 3209-13-0(CAS DataBase Reference) |
| EPA chemische Informationen | Phenol, 3-methoxy-5-methyl- (3209-13-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (96.9%): 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 1452 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Phenol, 3-methoxy-5-methyl-Phenol, 3-methoxy-5-methyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | IMAP assessments - Phenol, 3-methoxy-5-methyl-: Environment tier I assessment |
| Hazard Classes and Categories | Acute Tox. 4 (96.9%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29095090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39-37/39-37 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3-Methoxy-5-methylphenol (cas# 3209-13-0) is a compound useful in organic synthesis.