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3-tert-Butylphenol
Phenol, m-tert-butyl- · 3-t-Butylphenol · M-TERT-BUTYLPHENOL · 3-tert.-Butylp · M-T-BUTYLPHENOL · 3-(1, 98.0%(GC) · 3-TERT-BUTYLPHENOL · 3-TENT-BUTYLPHEHOL
Identifikatoren & physikalische Daten
| CAS No. | 585-34-2 |
|---|---|
| Summenformel | C10H14O |
| Durchschnittliche Molmasse | 150,22 g/mol |
| Monoisotopische Masse | 150,10446507 g/mol |
| SMILES | CC(C)(C)c1cccc(O)c1 |
| InChIKey | CYEKUDPFXBLGHH-UHFFFAOYSA-N |
| PubChem CID | 11450 |
| ChEMBL | CHEMBL224899 |
| ChEBI | CHEBI:34348 |
| EC No. | 209-553-4 |
| DTXSID | DTXSID9044825 |
| Lokaler Name | 3-tert-Butylphenol |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 123 |
| Stoffklassen | Other Classes -> Phenols |
| SpringerMaterials Properties | 13C nuclear magnetic resonance spectrum |
| Duftstoffe | Fragrance Ingredient (3-tert-Butylphenol) -> IFRA transparency List |
| LogP (Verteilungskoeffizient) | 3.05 |
| Dampfdruck | 0.02 [mmHg] |
| Physical Description | Off-white powder[Sigma-Aldrich MSDS] |
| Collision Cross Section | 136.9 Ų [M-H]- [CCS Type: DTBuffer gas: N2Ionization: ESI-Dataset: TOXCASTSource Identifier: DTXSID9044825] |
| Schmelzpunkt | 44-46 °C (lit.) |
| Siedepunkt | 125-130 °C/20 mmHg (lit.) |
| Dichte | 0.9688 (estimate) |
| Brechungsindex | 1.5108 (estimate) |
| Flammpunkt | 228 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Practically insoluble in waterChloroform (Slightly), Methanol (Slightly) |
| Aggregatzustand | Crystalline Powder |
| pKa (Säurekonstante) | 10.12(at 25℃) |
| Farbe | White to almost white |
| Henry-Konstante | 5.1×100 mol/(m3Pa) at 25℃, Duchowicz et al. (2020) |
| InChI | 1S/C10H14O/c1-10(2,3)8-5-4-6-9(11)7-8/h4-7,11H,1-3H3 |
| InChIKey | CYEKUDPFXBLGHH-UHFFFAOYSA-N |
| SMILES | CC(C)(C)c1cccc(O)c1 |
| LogP (Verteilungskoeffizient) | 3.300 |
| CAS Datenbank | 585-34-2(CAS DataBase Reference) |
| NIST chemische Informationen | Phenol, m-tert-butyl-(585-34-2) |
| EPA chemische Informationen | m-tert-Butylphenol (585-34-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P264+P265, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 177 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Phenol, 3-(1,1-dimethylethyl)-Phenol, 3-(1,1-dimethylethyl)-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Propyl and butyl phenols |
| Gefahrenübersicht | Causes burnsInhalation may cause corrosive injuries to upper respiratory tract and lungs[Sigma-Aldrich MSDS] |
| Hazard Classes and Categories | Skin Corr. 1B (100%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 2430 8/PG 3 |
| Zollcode | 29071990 |
| R-Sätze (R) | 34-20/21/22 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-27-28-36/37/39-45 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Verwenden
3-tert-Butylphenol has been used to study the effect of alkyl group on the phenol ring on the estrogenic potency of alkylphenolic compounds in the yeast screen.