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(E)-3'-Hydroxy-4'-methoxycinnamsure
(E)-isoferulic acid · trans-Isoferulic acid · trans-Isoferulic acid (Standard) · (E)-3'-hydroxy-4'-methoxycinnamic acid · 3-Hydroxy-4-methoxy-trans-cinnamic acid · trans-3-(3-Hydroxy-4-methoxyphenyl)acrylic acid · (E)-3-(3-Hydroxy-4-methoxyphenyl)propenoic acid · 2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-, (2E)-
Identifikatoren & physikalische Daten
| CAS No. | 25522-33-2 |
|---|---|
| Summenformel | C10H10O4 |
| Durchschnittliche Molmasse | 194,18 g/mol |
| Monoisotopische Masse | 194,0579088 g/mol |
| SMILES | COc1ccc(/C=C/C(=O)O)cc1O |
| InChIKey | QURCVMIEKCOAJU-HWKANZROSA-N |
| PubChem CID | 736186 |
| ChEMBL | CHEMBL233295 |
| ChEBI | CHEBI:27794 |
| EC No. | 208-676-0 |
| DTXSID | DTXSID901314847 |
| Lokaler Name | (E)-3'-Hydroxy-4'-methoxycinnamsure |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 66,8 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 224 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Siedepunkt | 409.00 to 411.00 °C. @ 760.00 mm Hg410.2±35.0 °C(Predicted) |
| Schmelzpunkt | 228 - 233 °C230-236°C |
| Physical Description | Solid |
| Dichte | 1.316±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,2-8°C |
| Löslichkeit | Sparingly soluble in ethan |
| Aggregatzustand | powder |
| pKa (Säurekonstante) | 4.53±0.10(Predicted) |
| Farbe | White-beige |
| Hauptanwendungen | food and beverages |
| InChI | 1S/C10H10O4/c1-14-9-4-2-7(6-8(9)11)3-5-10(12)13/h2-6,11H,1H3,(H,12,13)/b5-3+ |
| InChIKey | QURCVMIEKCOAJU-HWKANZROSA-N |
| SMILES | COc1ccc(\C=C\C(O)=O)cc1O |
| LogP (Verteilungskoeffizient) | 1.560 (est) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.This chemical does not meet GHS hazard criteria for 33.3% (1 of 3) of reports. |
|---|---|
| Regulatorische Informationen | 2-Propenoic acid, 3-(3-hydroxy-4-methoxyphenyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Skin Irrit. 2 (66.7%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2918999090 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
3-Hydroxy-4-methoxycinnamic acid, trans-Isoferulic acid