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4-tert-Butylbenzaldehyd
p-t-Butylbenzaldehyde · AKOS BBS-00003171 · TIMTEC-BB SBB008564 · 4-tert-Butylbenzalde · tert-Butylbenzaldehyd · LABOTEST-BB LT00689343 · 4-t-BUTYL BENZALDEHYDE · p-tert.Butylbenzaldehyd
Identifikatoren & physikalische Daten
| CAS No. | 939-97-9 |
|---|---|
| Summenformel | C11H14O |
| Durchschnittliche Molmasse | 162,23 g/mol |
| Monoisotopische Masse | 162,10446507 g/mol |
| SMILES | CC(C)(C)c1ccc(C=O)cc1 |
| InChIKey | OTXINXDGSUFPNU-UHFFFAOYSA-N |
| PubChem CID | 70324 |
| ChEMBL | CHEMBL242962 |
| ChEBI | CHEBI:232598 |
| EC No. | 213-367-9 |
| DTXSID | DTXSID6027343 |
| Lokaler Name | 4-tert-Butylbenzaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | 3,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 17,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 147 |
| Schmelzpunkt | 245-246 °C |
| Siedepunkt | 130 °C25 mm Hg(lit.) |
| Dichte | 0.97 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.53(lit.) |
| Flammpunkt | 214 °F |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,2-8°C |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to yellow |
| Explosionsgrenze | 1.3-5.6%(V) |
| Löslichkeit | Soluble in water. |
| BRN | 1906461 |
| Kosmetik-Inhaltsstoffe Funktionen | FRAGRANCE |
| InChI | 1S/C11H14O/c1-11(2,3)10-6-4-9(8-12)5-7-10/h4-8H,1-3H3 |
| InChIKey | OTXINXDGSUFPNU-UHFFFAOYSA-N |
| SMILES | [H]C(=O)c1ccc(cc1)C(C)(C)C |
| LogP (Verteilungskoeffizient) | 3.330 (est) |
| CAS Datenbank | 939-97-9(CAS DataBase Reference) |
| EPA chemische Informationen | p-tert-Butylbenzaldehyde (939-97-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH301 (68.8%): Toxic if swallowed [Danger Acute toxicity, oral]H302 (30.5%): Harmful if swallowed [Warning Acute toxicity, oral]H317 (71.4%): May cause an allergic skin reaction [Warning Sensitization, Skin]H334 (24.7%): May cause allergy or asthma symptoms or breathing difficulties if inhaled [Danger Sensitization, respiratory]H361 (68.2%): Suspected of damaging fertility or the unborn child [Warning Reproductive toxicity]H400 (98.7%): Very toxic to aquatic life [Warning Hazardous to the aquatic environment, acute hazard]H410 (30.5%): Very toxic to aquatic life with long lasting effects [Warning Hazardous to the aquatic environment, long-term hazard]P203, P233, P260, P261, P264, P270, P271, P272, P273, P280, P284, P301+P316, P301+P317, P302+P352, P304+P340, P318, P321, P330, P333+P317, P342+P316, P362+P364, P391, P403, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 154 reports by companies from 9 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Chemical: Benzaldehyde, 4-(1,1-dimethylethyl)-Status: Active Update: 16-09-2010 https://echa.europa.eu/registration-dossier/-/registered-dossier/10941Status: Active Update: 14-08-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/7170 |
| Hazard Classes and Categories | Acute Tox. 3 (68.8%)Acute Tox. 4 (30.5%)Skin Sens. 1 (71.4%)Resp. Sens. 1 (24.7%)Repr. 2 (68.2%)Aquatic Acute 1 (98.7%)Aquatic Chronic 1 (30.5%) |
| F | 8-9-23 |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status |
Anwendungen & Verwendung
Verwenden
Used for preparing isoxazolyl penicillin derivatives. 4-tert-Butylbenzaldehyde is suitable for use in a kinetic study to evaluate the kinetic constants (KI) for inhibition of mushroom tyrosinase by 4-substituted benzaldehydes. It is also an important intermediate for the synthesis of medicines, dyes, flavor and fragrance compounds.