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5-Allyl-4,7-dimethoxy-1,3-benzodioxol
APIOL · APIOLE · NSC9070 · Apioline · NSC 9070 · NSC-9070 · parsleyapiol · PARSLEY APIOLE
Identifikatoren & physikalische Daten
| CAS No. | 523-80-8 |
|---|---|
| Summenformel | C12H14O4 |
| Durchschnittliche Molmasse | 222,24 g/mol |
| Monoisotopische Masse | 222,08920893 g/mol |
| SMILES | C=CCc1cc(OC)c2c(c1OC)OCO2 |
| InChIKey | QQRSPHJOOXUALR-UHFFFAOYSA-N |
| PubChem CID | 10659 |
| ChEMBL | CHEMBL1560118 |
| ChEBI | CHEBI:70353 |
| EC No. | 208-349-2 |
| DTXSID | DTXSID4041236 |
| Lokaler Name | 5-Allyl-4,7-dimethoxy-1,3-benzodioxol |
Chemische & physikalische Eigenschaften
| XLogP | 2,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 36,9 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 16 |
| Formalladung | 0 |
| Komplexität | 243 |
| SpringerMaterials Properties | Boiling point |
| Dichte | 1.124-1.1351.0150 |
| Löslichkeit | Insoluble in watersoluble in ether, acetone and glacial acetic acidSoluble (in ethanol) |
| Siedepunkt | 294.00 to 295.00 °C. @ 760.00 mm Hg294 °C294°C |
| Schmelzpunkt | 30 °C29°C |
| Brechungsindex | 1.536-1.538nD20 1.536-1.538 |
| Physical Description | SolidColourless to yellow or light green liquidSlight parsley like aroma |
| Collision Cross Section | 146.1 Ų [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]154.9 Ų [M+K]+ [CCS Type: TW |
| Lagerbedingungen | 2-8°C |
| Geruch | at 100.00 %. parsley faint |
| Geruchsart | herbal |
| Hauptanwendungen | food and beveragespharmaceutical |
| InChI | 1S/C12H14O3/c1-4-5-9-6-10(13-3)12-11(8(9)2)14-7-15-12/h4,6H,1,5,7H2,2-3H3 |
| InChIKey | RDEQCPAQHKHHHB-UHFFFAOYSA-N |
| SMILES | CC1=C(OCO2)C2=C(C=C1CC=C)OC |
| LogP (Verteilungskoeffizient) | 3.481 (est) |
| EPA chemische Informationen | 1,3-Benzodioxole, 4,7-dimethoxy-5-(2-propenyl)- (523-80-8) |
Sicherheit & Vorschriften
| Wassergefährdungsklasse (WGK) | WGK 3 |
|---|---|
| TSCA-Inventar-Status | TSCA listed |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
antipyretic, diuretic, insecticide
Herstellung & Synthese
synthetische
Apiole is prepared isolation from Parsley seed oil, containing 70-80% Apiole. 2) it is synthesized from 2-Hydroxy-3,4-methy lenedioxy-1-allyl benzene by oxidation followed by methylation.