HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Ethylhexan-3-ol
3-ETHYL-3-HEXANOL · 3-ethyl-hexan-3-ol · 3-Hexanol, 3-ethyl- · 1,1-Diethyl-1-butanol · Diethyl n-propyl carbinol · benzoic acid [5-[5-(benzoyloxymethyl)-2-phenyl-1,3-dioxolan-4-yl]-2-phenyl-1,3-dioxolan-4-yl]methyl ester
Identifikatoren & physikalische Daten
| CAS No. | 597-76-2 |
|---|---|
| Summenformel | C8H18O |
| Durchschnittliche Molmasse | 130,23 g/mol |
| Monoisotopische Masse | 130,13576519 g/mol |
| SMILES | CCCC(O)(CC)CC |
| InChIKey | WNDLTOTUHMHNOC-UHFFFAOYSA-N |
| PubChem CID | 69008 |
| EC No. | 209-908-3 |
| DTXSID | DTXSID60208409 |
| Lokaler Name | 3-Ethylhexan-3-ol |
Chemische & physikalische Eigenschaften
| XLogP | 2,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 65 |
| SpringerMaterials Properties | Boiling point |
| Schmelzpunkt | -61.15°C (estimate) |
| Siedepunkt | 160.1°C |
| Dichte | 0.83 |
| Brechungsindex | 1.4250 |
| Lagerbedingungen | Store at room temperature |
| pKa (Säurekonstante) | 15.38±0.29(Predicted) |
| Henry-Konstante | 7.2×10-1 mol/(m3Pa) at 25℃, Yaws et al. (1997) |
| InChI | InChI=1S/C8H18O/c1-4-7-8(9,5-2)6-3/h9H,4-7H2,1-3H3 |
| InChIKey | WNDLTOTUHMHNOC-UHFFFAOYSA-N |
| SMILES | CCC(CC)(O)CCC |
| LogP (Verteilungskoeffizient) | 2.622 (est) |
| CAS Datenbank | 597-76-2(CAS DataBase Reference) |
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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36/37/39 |
Anwendungen & Verwendung
Verwenden
3-Ethyl-3-hexanol is a flavor component of muscadine grape and wines.