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O,O,O-1,3,5-Trimethylresorcin
PHLOROGLUCINOL TRIMETHYL ETHER · 1,3,5-Trimethyoxybenzene · Benzene, 1,3,5-trimethoxy- · 2,4,6-Trimethoxybenzene · 1,3,5-Methoxybenzene · 1,3,5-Trimethoxybenzene Vetec(TM) reagent grade, 98% · Phloroglucinol trimethyl ether, 3,5-Dimethoxyanisole · 1,3,5-TriMetho
Identifikatoren & physikalische Daten
| CAS No. | 621-23-8 |
|---|---|
| Summenformel | C9H12O3 |
| Durchschnittliche Molmasse | 168,19 g/mol |
| Monoisotopische Masse | 168,07864424 g/mol |
| SMILES | COc1cc(OC)cc(OC)c1 |
| InChIKey | LKUDPHPHKOZXCD-UHFFFAOYSA-N |
| PubChem CID | 69301 |
| ChEMBL | CHEMBL1605492 |
| ChEBI | CHEBI:31038 |
| EC No. | 210-673-4 |
| DTXSID | DTXSID0045963 |
| Lokaler Name | O,O,O-1,3,5-Trimethylresorcin |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 27,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 91,2 |
| Stoffklassen | Other Classes -> Ethers, Other |
| Duftstoffe | Fragrance Ingredient (Benzene, 1,_3,_5-_trimethoxy-) -> IFRA transparency List |
| Physical Description | White crystalline solid[MSDSonline] |
| Collision Cross Section | 126.27 Ų [M+H-H2O]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]130.6 Ų [M+H]+ [CCS Type: TW |
| Schmelzpunkt | 50-53 °C (lit.) |
| Siedepunkt | 255 °C (lit.) |
| Dichte | 1,126g/cm |
| Brechungsindex | 1,533 |
| Flammpunkt | 186 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | methanol: 0.1 g/mL, clear, colorlessinsoluble |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to cream |
| BRN | 1307993 |
| Kosmetik-Inhaltsstoffe Funktionen | SKIN CONDITIONING |
| InChI | 1S/C9H12O3/c1-10-7-4-8(11-2)6-9(5-7)12-3/h4-6H,1-3H3 |
| InChIKey | LKUDPHPHKOZXCD-UHFFFAOYSA-N |
| SMILES | COc1cc(OC)cc(OC)c1 |
| LogP (Verteilungskoeffizient) | 1.605 (est) |
| CAS Datenbank | 621-23-8(CAS DataBase Reference) |
| NIST chemische Informationen | 1,3,5-Trimethoxybenzene(621-23-8) |
| EPA chemische Informationen | 1,3,5-Trimethoxybenzene (621-23-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P264, P264+P265, P270, P280, P301+P317, P305+P351+P338, P330, P337+P317, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 103 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzene, 1,3,5-trimethoxy- |
| Weitere Sicherheitsinformationen | IMAP assessments - Benzene, 1,3,5-trimethoxy-: Human health tier I assessment |
| Gefahrenübersicht | An irritant[MSDSonline] |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1325 |
| Zollcode | 29093090 |
| RTECS-Nr. | DC2810000 |
| R-Sätze (R) | 22-20/21/22 |
| Gefahrensymbole | Xn,F |
| hazard_note | Flammable Solid/Harmful |
| Sicherheitshinweise (S) | 24/25-36-26 |
| Gefahrenklasse | 4.1Acute Tox. 4 Oral |
| Verpackungsgruppe | III |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1,3,5-Trimethoxybenzene is a major scent component of the Chinese rose odour. 1,3,5-Trimethoxybenzene is also a useful synthetic intermediate and is used to synthesize triaryl- and triheteroarylmethanes.