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4-Butoxyphenol
4-N-BUTOXYPHENOL · PARA-BUTOXYPHENOL · 4-butoxy-pheno · P-BUTOXYPHENOL · 4-BUTOXYPHENOL · 4-Buthoxy phenol · 4-BUTYLOXYPHENOL · 4- isbutylphenol
Identifikatoren & physikalische Daten
| CAS No. | 122-94-1 |
|---|---|
| Summenformel | C10H14O2 |
| Durchschnittliche Molmasse | 166,22 g/mol |
| Monoisotopische Masse | 166,09937969 g/mol |
| SMILES | CCCCOc1ccc(O)cc1 |
| InChIKey | MBGGFXOXUIDRJD-UHFFFAOYSA-N |
| PubChem CID | 31233 |
| ChEMBL | CHEMBL224262 |
| ChEBI | CHEBI:34392 |
| EC No. | 204-583-4 |
| DTXSID | DTXSID4059548 |
| Lokaler Name | 4-Butoxyphenol |
Chemische & physikalische Eigenschaften
| XLogP | 2,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 29,5 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 106 |
| Schmelzpunkt | 65-66 °C(lit.) |
| Siedepunkt | 165 °C / 2mmHg |
| Dichte | 1.0060 (rough estimate) |
| Brechungsindex | 1.5200 (estimate) |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Soluble in acetone and ethanol. |
| pKa (Säurekonstante) | 10.33±0.15(Predicted) |
| Aggregatzustand | Solid |
| Farbe | Light Brown to Brown |
| InChI | InChI=1S/C10H14O2/c1-2-3-8-12-10-6-4-9(11)5-7-10/h4-7,11H,2-3,8H2,1H3 |
| InChIKey | MBGGFXOXUIDRJD-UHFFFAOYSA-N |
| SMILES | C1(O)=CC=C(OCCCC)C=C1 |
| CAS Datenbank | 122-94-1(CAS DataBase Reference) |
| NIST chemische Informationen | P-butoxyphenol(122-94-1) |
| EPA chemische Informationen | Phenol, 4-butoxy- (122-94-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (90.9%): Harmful if swallowed [Warning Acute toxicity, oral]H315 (11.4%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (11.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264, P264+P265, P270, P280, P301+P317, P302+P352, P305+P351+P338, P321, P330, P332+P317, P337+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 3 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: Phenol, 4-butoxy- |
| Hazard Classes and Categories | Acute Tox. 4 (90.9%)Skin Irrit. 2 (11.4%)Eye Irrit. 2 (11.4%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 2811 |
| Zollcode | 29095000 |
| R-Sätze (R) | 22-37/38-40-41-43-52/53-42/43-36/37/38-23/24/25-45-R42/43-R36/37/38-R23/24/25-R45 |
| Gefahrensymbole | Xn,Xi,T |
| Sicherheitshinweise (S) | 26-36/37/39-61-53-45-22-S53-S45-S36/37/39-S26-S22-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Acute Tox. 4 Oral |
Anwendungen & Verwendung
Verwenden
Intermediates of Liquid Crystals