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3,5-Di-tert-butyl-4-hydroxybenzaldehyd
3,5- · BHT-CHO · BHT-OCH · Dibutylhydroxybenzaldehyde · 3,5-Bis(DitertButyl)-4-HydroxyBenzaldehyde · 3,5-4- · BHT-ALDEHYDE · AKOS BBS-00003212
Identifikatoren & physikalische Daten
| CAS No. | 101100-38-3 |
|---|---|
| Summenformel | C15H22O2 |
| Durchschnittliche Molmasse | 234,33 g/mol |
| Monoisotopische Masse | 234,16197994 g/mol |
| SMILES | CC(C)(C)c1cc(C=O)cc(C(C)(C)C)c1O |
| InChIKey | DOZRDZLFLOODMB-UHFFFAOYSA-N |
| PubChem CID | 73219 |
| ChEMBL | CHEMBL225623 |
| ChEBI | CHEBI:170060 |
| EC No. | 216-592-0 |
| DTXSID | DTXSID7057658 |
| Lokaler Name | 3,5-Di-tert-butyl-4-hydroxybenzaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 4,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 17 |
| Formalladung | 0 |
| Komplexität | 246 |
| Stoffklassen | Antioxidant |
| Endocrine Disruptors | Potential endocrine disrupting compound |
| Collision Cross Section | 165.21 Ų [M+H]+ |
| Schmelzpunkt | 186-190 °C |
| Siedepunkt | 336.66°C (rough estimate) |
| Dichte | 1.0031 (rough estimate) |
| Brechungsindex | 1.5542 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Soluble in hot methanol. |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 8.33±0.40(Predicted) |
| Farbe | Light yellow to yellow-beige |
| BRN | 982526 |
| Stabilität | Hygroscopic |
| InChI | InChI=1S/C15H22O2/c1-14(2,3)11-7-10(9-16)8-12(13(11)17)15(4,5)6/h7-9,17H,1-6H3 |
| InChIKey | DOZRDZLFLOODMB-UHFFFAOYSA-N |
| SMILES | C(=O)C1=CC(C(C)(C)C)=C(O)C(C(C)(C)C)=C1 |
| CAS Datenbank | 1620-98-0(CAS DataBase Reference) |
| NIST chemische Informationen | 3,5-Di-tert-butyl-4-hydroxybenzaldehyde(1620-98-0) |
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 12 reports by companies from 8 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| Zollcode | 29124990 |
| RTECS-Nr. | CU5610070 |
| R-Sätze (R) | 36/37/38-36-25 |
| Gefahrensymbole | Xi,T |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 24/25-45-26-36/37 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,5-Di-tert-butyl-4-hydroxybenzaldehyde is employed as an OLED materials. It is also used as a pharmaceutical intermediate. The derivatives of this compound possess equipotent anti-inflammatory activities to indomethacin.