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1-(3,4-Dimethoxyphenyl)ethan-1-on
1-(3,4-DIMETHOXYPHENYL)ETHAN-1-ONE · ACETOVERATRONE · Dimethoxyacetophenone · 3,4-Dimethoxyacetophenon · 3,4-Dimethoxyacetoph · 3',4'-Dimethoxyacetophenone · 1-(3,4-DIMETHOXYPHENYL)-ETHANONE · 3,4-Dimethoxyphenyl methyl ketone
Identifikatoren & physikalische Daten
| CAS No. | 1131-62-0 |
|---|---|
| Summenformel | C10H12O3 |
| Durchschnittliche Molmasse | 180,2 g/mol |
| Monoisotopische Masse | 180,07864424 g/mol |
| SMILES | COc1ccc(C(C)=O)cc1OC |
| InChIKey | IQZLUWLMQNGTIW-UHFFFAOYSA-N |
| PubChem CID | 14328 |
| ChEMBL | CHEMBL4218890 |
| ChEBI | CHEBI:86576 |
| EC No. | 214-468-0 |
| DTXSID | DTXSID4061549 |
| Lokaler Name | 1-(3,4-Dimethoxyphenyl)ethan-1-on |
Chemische & physikalische Eigenschaften
| XLogP | 1,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 179 |
| SpringerMaterials Properties | Chemical shift |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Schmelzpunkt | 47-54 °C(lit.) |
| Siedepunkt | 286-288 °C(lit.) |
| Dichte | 1.1272 (rough estimate) |
| Brechungsindex | 1.5224 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | hot water: solubleSOLUBLE IN HOT WATER |
| Aggregatzustand | Crystalline Powder |
| Farbe | Yellow to beige |
| Geruch | at 10.00 % in dipropylene glycol. sweet woody floral |
| Geruchsart | woody |
| BRN | 781213 |
| InChI | 1S/C10H12O3/c1-7(11)8-4-5-9(12-2)10(6-8)13-3/h4-6H,1-3H3 |
| InChIKey | IQZLUWLMQNGTIW-UHFFFAOYSA-N |
| SMILES | COc1ccc(cc1OC)C(C)=O |
| LogP (Verteilungskoeffizient) | 1.822 (est) |
| CAS Datenbank | 1131-62-0(CAS DataBase Reference) |
| NIST chemische Informationen | Ethanone, 1-(3,4-dimethoxyphenyl)-(1131-62-0) |
| EPA chemische Informationen | Ethanone, 1-(3,4-dimethoxyphenyl)- (1131-62-0) |
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 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Ethanone, 1-(3,4-dimethoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29145000 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3',4'-Dimethoxyacetophenone is used as Catalytic agent; Petrochemical additive. It is also used in agrochemical, pharmaceutical and dyestuff field.
Herstellung & Synthese
synthetische
Obtained by reaction of dimethyl sulfate with acetoguaiacone in the presence of sodium hydroxide in ethanol, first at 50°, then at reflux for 1 h (78%).