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3,3-Dimethylbutan-1-ol
3,3-dimethylbutan-1-ol · 1-Butanol, 3,3-dimethyl- · NEOHEXANOL · 3,3-dimethyl-1-butano · Dimethylbutanol · Neotame Impurity 2 · 3,3-Dimethylbutanol · Neohexanol|||DMB|||DMB
Identifikatoren & physikalische Daten
| CAS No. | 26401-20-7 |
|---|---|
| Summenformel | C6H14O |
| Durchschnittliche Molmasse | 102,17 g/mol |
| Monoisotopische Masse | 102,10446507 g/mol |
| SMILES | CC(C)(C)CCO |
| InChIKey | DUXCSEISVMREAX-UHFFFAOYSA-N |
| PubChem CID | 12233 |
| ChEMBL | CHEMBL25029 |
| EC No. | 210-872-6 |
| DTXSID | DTXSID3060796 |
| Lokaler Name | 3,3-Dimethylbutan-1-ol |
Chemische & physikalische Eigenschaften
| XLogP | 1,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 42,6 |
| Solvents | Solvents -> Alcohols (<C12) |
| SpringerMaterials Properties | Boiling point |
| LogP (Verteilungskoeffizient) | 1.57 |
| Physical Description | Colorless liquid with an odor like alcohol[Alfa Aesar MSDS] |
| Schmelzpunkt | −60 °C(lit.) |
| Siedepunkt | 143 °C(lit.) |
| Dichte | 0.844 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.414(lit.) |
| Flammpunkt | 118 °F |
| Lagerbedingungen | 2-8°C |
| Aggregatzustand | clear liquid |
| pKa (Säurekonstante) | 15.17±0.10(Predicted) |
| Farbe | Colorless to Almost colorless |
| Löslichkeit | Slightly soluble in water. |
| BRN | 1731466 |
| Henry-Konstante | 1.0×10-1 mol/(m3Pa) at 25℃, Wang et al. (2017) |
| InChI | 1S/C6H14O/c1-6(2,3)4-5-7/h7H,4-5H2,1-3H3 |
| InChIKey | DUXCSEISVMREAX-UHFFFAOYSA-N |
| SMILES | CC(C)(C)CCO |
| CAS Datenbank | 624-95-3(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Butanol, 3,3-dimethyl-(624-95-3) |
| EPA chemische Informationen | 3,3-Dimethyl-1-butanol (624-95-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 46 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Gefahrenübersicht | Acute inhalation of 270 mg/m3 causes cough in humansCauses tetany and dyspnea in intraperitoneal lethal-dose studies of rats[RTECS] May cause irritation[Alfa Aesar MSDS] See 2-Methyl-1 butanol. |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| Unerwünschte Wirkungen | Neurotoxin - Acute solvent syndrome |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1987 3/PG 3 |
| Zollcode | 29051990 |
| R-Sätze (R) | 10 |
| Sicherheitshinweise (S) | 23-24/25-23/24/25 |
| Gefahrenklasse | 3.2Flam. Liq. 3 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
3,3-Dimethyl-1-butanol, is an organic building block used for the synthesis of various pharmaceutical compounds. It is an important intermediate in the synthesis of Neotame, an enhanced sweetening agent.