HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
HCID 386331Erstellt: 2. November 2026
Hexamethylquercetagetin
Hexamethylquercetagetin · Quercetogetin · 4'-?Hexamethoxyflavone) · Oxyayanin B trimethyl ether · Quercetagetin hexamethyl ether · 3,5,6,7,3',4'-Hexamethoxyflavon · 3,5,6,7,3',4'-Hexamethoxyflavone · 3,3',4',5,6,7-Hexamethoxyflavone
https://huagongshe.com/de/chemical/386331
Identifikatoren & physikalische Daten
| CAS No. | 1251-84-9 |
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| Summenformel | C21H22O8 |
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| Durchschnittliche Molmasse | 402,4 g/mol |
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| Monoisotopische Masse | 402,13146766 g/mol |
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| SMILES | COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1OC |
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| InChIKey | CHXSDKWBSFDZEU-UHFFFAOYSA-N |
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| PubChem CID | 386331 |
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| ChEMBL | CHEMBL225698 |
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| ChEBI | CHEBI:93682 |
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| DTXSID | DTXSID701301791 |
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Chemische & physikalische Eigenschaften
| XLogP | 3,2 |
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| Polarare Oberfläche (TPSA) | 81,7 |
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| H-Brücken-Donoren | 0 |
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| H-Brücken-Akzeptoren | 8 |
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| Frei drehbare Bindungen | 7 |
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| Schwere Atome | 29 |
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| Formalladung | 0 |
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| Komplexität | 605 |
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| Lipide | Polyketides [PK] -> Flavonoids [PK12] -> Flavones and Flavonols [PK1211] |
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| Schmelzpunkt | 142 - 143 °C142-144 °C(Solv: ethanol (64-17-5)) |
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| Physical Description | Solid |
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| Collision Cross Section | 191.2 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]206.47 Ų [M+Na]+ [CCS Type: TW |
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| Siedepunkt | 580.0±50.0 °C(Predicted) |
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| Dichte | 1.30±0.1 g/cm3(Predicted) |
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| Lagerbedingungen | -20°C |
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| Löslichkeit | water: slightly soluble |
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| Aggregatzustand | solid |
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| Biologische Quelle | plant |
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| Hauptanwendungen | metabolomicsvitamins, nutraceuticals, and natural products |
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| InChI | 1S/C21H22O8/c1-23-12-8-7-11(9-13(12)24-2)18-21(28-6)17(22)16-14(29-18)10-15(25-3)19(26-4)20(16)27-5/h7-10H,1-6H3 |
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| InChIKey | CHXSDKWBSFDZEU-UHFFFAOYSA-N |
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| SMILES | [o]1c2c([c](c(c1c3cc(c(cc3)OC)OC)OC)=O)c(c(c(c2)OC)OC)OC |
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Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | WGK 3 |
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| Lagerklasse | 11 - Combustible Solids |
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