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Pentan-1,4-diol
pentane-1,4-diol · 1,4-pentyldiol · 1,4-PENTANEDIOL · Dihydroxypentan · 1,4-Pentanediol 99% · 1,4-Pentanediol,99% · 1,4-Dihydroxypentan · 1,4-Pentanediol - [P94584]
Identifikatoren & physikalische Daten
| CAS No. | 626-95-9 |
|---|---|
| Summenformel | C5H12O2 |
| Durchschnittliche Molmasse | 104,15 g/mol |
| Monoisotopische Masse | 104,08372962 g/mol |
| SMILES | CC(O)CCCO |
| InChIKey | GLOBUAZSRIOKLN-UHFFFAOYSA-N |
| PubChem CID | 79083 |
| EC No. | 210-973-5 |
| DTXSID | DTXSID20870727 |
| Lokaler Name | Pentan-1,4-diol |
Chemische & physikalische Eigenschaften
| XLogP | 0 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 37,1 |
| Schmelzpunkt | 50.86°C (estimate) |
| Siedepunkt | 72-73 °C/0.03 mmHg (lit.) |
| Dichte | 0.986 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.447(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform, Methanol (Sparingly) |
| Aggregatzustand | Oil |
| pKa (Säurekonstante) | 15.09±0.20(Predicted) |
| Farbe | Colourless |
| Henry-Konstante | 2.3×104 mol/(m3Pa) at 25℃, Compernolle and Müller (2014) |
| Stabilität | Hygroscopic |
| InChI | InChI=1S/C5H12O2/c1-5(7)3-2-4-6/h5-7H,2-4H2,1H3 |
| InChIKey | GLOBUAZSRIOKLN-UHFFFAOYSA-N |
| SMILES | C(O)CCC(O)C |
| CAS Datenbank | 626-95-9 |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 100% (4 of 4) of all reports.Not ClassifiedAggregated GHS information provided per 4 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Not Classified |
| Wassergefährdungsklasse (WGK) | 3 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
1,4-Pentanediol is a useful synthetic intermediate. It was used in the preparation of poly(ortho ester). 1,4-Pentanediol on dehydration in water at 573K yields five-membered ether, 2-methyltetrahydrofuran.