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4-Methylveratrol
1,2-Dimethoxy-4-methylbenzene · HOMOVERATROLE · 4-Methylveratrol · 3,4-DimethoxytoL · 4-METHYLVERATROLE · 3,4-DIMETHOXYTOLUENE · Toluene, 3,4-dimethoxy- · 3,4-Dimethoxytoluene 96%
Identifikatoren & physikalische Daten
| CAS No. | 494-99-5 |
|---|---|
| Summenformel | C9H12O2 |
| Durchschnittliche Molmasse | 152,19 g/mol |
| Monoisotopische Masse | 152,08372962 g/mol |
| SMILES | COc1ccc(C)cc1OC |
| InChIKey | GYPMBQZAVBFUIZ-UHFFFAOYSA-N |
| PubChem CID | 68126 |
| ChEMBL | CHEMBL273904 |
| EC No. | 207-796-0 |
| DTXSID | DTXSID8060088 |
| Lokaler Name | 4-Methylveratrol |
Chemische & physikalische Eigenschaften
| XLogP | 1,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 18,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 114 |
| Stoffklassen | Other Classes -> Ethers, Other |
| SpringerMaterials Properties | Optical coefficient |
| Physical Description | Solidmp = 22-23 deg C[Sigma-Aldrich MSDS]Liquid |
| Schmelzpunkt | 22-23 °C (lit.) |
| Siedepunkt | 133-135 °C/50 mmHg (lit.) |
| Dichte | 1.051 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.528(lit.) |
| Flammpunkt | 185 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Aggregatzustand | powder to lump to clear liquid |
| Farbe | White or Colorless to Light yellow |
| Löslichkeit | insoluble |
| BRN | 2045328 |
| InChI | 1S/C9H12O2/c1-7-4-5-8(10-2)9(6-7)11-3/h4-6H,1-3H3 |
| InChIKey | GYPMBQZAVBFUIZ-UHFFFAOYSA-N |
| SMILES | COc1ccc(C)cc1OC |
| LogP (Verteilungskoeffizient) | 2.176 (est) |
| CAS Datenbank | 494-99-5(CAS DataBase Reference) |
| NIST chemische Informationen | Benzene, 1,2-dimethoxy-4-methyl-(494-99-5) |
| EPA chemische Informationen | Benzene, 1,2-dimethoxy-4-methyl- (494-99-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 69% (89 of 129) of all reports.WarningH315 (31%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 129 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Benzene, 1,2-dimethoxy-4-methyl- |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Gefahrenübersicht | A skin and strong eye irritant[Sigma-Aldrich MSDS] See 1-Methoxy-4-methylbenzene. |
| Hazard Classes and Categories | Skin Irrit. 2 (31%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29093090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Gefahrenklasse | IRRITANTEye Irrit. 2Skin Irrit. 2STOT SE 3 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,4-Dimethoxytoluene was used as an internal standard in HPLC quantifications.