HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
1-(3-Hydroxy-4-methoxyphenyl)ethanone
1-(3-hydroxy-4-Methoxyphenyl)ethan-1-one · Acetoisovanillone · Ethanone, 1-(3-hydroxy-4-Methoxyphenyl)- · 3-HYDROXY-4-METHOXYACETOPHENONE · Isoacetovanillone · NSC 30050 · ACETOISOVANILLONE(SH) · Diosmin EP Impurity A
Identifikatoren & physikalische Daten
| CAS No. | 6100-74-9 |
|---|---|
| Summenformel | C9H10O3 |
| Durchschnittliche Molmasse | 166,17 g/mol |
| Monoisotopische Masse | 166,06299418 g/mol |
| SMILES | COc1ccc(C(C)=O)cc1O |
| InChIKey | YLTGFGDODHXMFB-UHFFFAOYSA-N |
| PubChem CID | 95693 |
| ChEBI | CHEBI:67899 |
| EC No. | 626-691-4 |
| DTXSID | DTXSID80209872 |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 46,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 167 |
| Schmelzpunkt | 88-92 °C |
| Siedepunkt | 329.9±27.0 °C(Predicted) |
| Dichte | 1.158 |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 9.15±0.10(Predicted) |
| Farbe | Off-White to Yellow |
| Stabilität | Stable. Incompatible with strong oxidizing agents. |
| InChI | InChI=1S/C9H10O3/c1-6(10)7-3-4-9(12-2)8(11)5-7/h3-5,11H,1-2H3 |
| InChIKey | YLTGFGDODHXMFB-UHFFFAOYSA-N |
| SMILES | C(=O)(C1=CC=C(OC)C(O)=C1)C |
| LogP (Verteilungskoeffizient) | 1.373 (est) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): 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 41 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2914390090 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xn |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
Isoacetovanillone is a volatile compound isolated from oak wood. Also a byproduct in the production of Acetovanillone.
Herstellung & Synthese
synthetische
Preparation by saponification of 3-acetoxy-4-methoxy-acetophenone (90%) (59%).