HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-(4-Isobutylphenyl)propionaldehyd
2-(4-Isobutylphenyl)propanal · Ibuprofen Aldehyde · Ibuprofen Impurity 75 · 2-(4-isobutylphenyl)propionaldehyde · p-(2-Methylpropyl)hydratropaldehyde · 2-[4-(2-Methylpropyl)phenyl]propanal · α-Methyl-4-isobutylbenzeneacetaldehyde · (2RS)-2-[4-(2-Methylpropyl)phenyl]propan-1-al
Identifikatoren & physikalische Daten
| CAS No. | 51407-46-6 |
|---|---|
| Summenformel | C13H18O |
| Durchschnittliche Molmasse | 190,28 g/mol |
| Monoisotopische Masse | 190,1357652 g/mol |
| SMILES | CC(C)Cc1ccc(C(C)C=O)cc1 |
| InChIKey | DMZVZANOMJGHKO-UHFFFAOYSA-N |
| PubChem CID | 595156 |
| EC No. | 257-180-0 |
| DTXSID | DTXSID00965721 |
| Lokaler Name | 2-(4-Isobutylphenyl)propionaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 3,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 14 |
| Formalladung | 0 |
| Komplexität | 166 |
| Siedepunkt | 64-65 °C(Press: 0.2 Torr) |
| Dichte | 0.937±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Hygroscopic, Refrigerator, under inert atmosphere |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Oil |
| Farbe | Colourless |
| Stabilität | Hygroscopic |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Acute Tox. 4 (100%) |
| Alarmwort | Warnung |
| Gefahrenhinweise | Code Gefahrenhinweise Gefahrenklasse Abteilung Alarmwort Symbol P-Code H302 |
Anwendungen & Verwendung
Verwenden
2-(4-Isobutylphenyl)propanal is an impurity of the drug Ibuprofen (I140000), a selective cyclooxygenase inhibitor that also inhibits PGH synthase-1 and PGH synthase-2 with comparable potency.