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1-(3,4-Dimethoxyphenyl)aceton
Veratone · Veratrum ketone · Weratone · Cucurbitone · VERATRYL ACETONE · Veratryl-2-propanone · METHYL VERATRYL KETONE · Veratryl methyl ketone
Identifikatoren & physikalische Daten
| CAS No. | 776-99-8 |
|---|---|
| Summenformel | C11H14O3 |
| Durchschnittliche Molmasse | 194,23 g/mol |
| Monoisotopische Masse | 194,0942943 g/mol |
| SMILES | COc1ccc(CC(C)=O)cc1OC |
| InChIKey | UMYZWICEDUEWIM-UHFFFAOYSA-N |
| PubChem CID | 69896 |
| ChEMBL | CHEMBL1163509 |
| EC No. | 212-285-0 |
| DTXSID | DTXSID00228267 |
| Lokaler Name | 1-(3,4-Dimethoxyphenyl)aceton |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 191 |
| Schmelzpunkt | 136-139 °C |
| Siedepunkt | 154-158 °C (12 mmHg) |
| Dichte | 1.115 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.5358(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly)Insoluble in water. |
| Aggregatzustand | clear liquid |
| Farbe | Light yellow to Yellow to Orange |
| BRN | 1107410 |
| InChI | InChI=1S/C11H14O3/c1-8(12)6-9-4-5-10(13-2)11(7-9)14-3/h4-5,7H,6H2,1-3H3 |
| InChIKey | UMYZWICEDUEWIM-UHFFFAOYSA-N |
| SMILES | C(C1=CC=C(OC)C(OC)=C1)C(=O)C |
| CAS Datenbank | 776-99-8(CAS DataBase Reference) |
| NIST chemische Informationen | 3,4-Dimethoxyphenylacetone(776-99-8) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | 3 |
|---|---|
| Zollcode | 29145090 |
| RTECS-Nr. | UC1795500 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 24/25 |
Anwendungen & Verwendung
Verwenden
3,4-Dimethoxyphenylacetone was used as starting material in the synthesis of α-methyl-dopa, an important nonproteogenic α-amino acid for pharmaceutical applications. 3,4-Dimethoxyphenylacetone undergoes asymmetric amination catalyzed by Brevibacterium linens IFO 12141 strain to yield corresponding optically active amine