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Pentan-2,4-diol
Pentane-2,4-diol · dl-2,4-Pentanediol · NSC 53505 · NSC 13528 · 2,4-PENTANDIOL · 2,4-pentyldiol · Pentanediol-2,4 · 2,4-Pentanediol
Identifikatoren & physikalische Daten
| CAS No. | 36402-52-5 |
|---|---|
| Summenformel | C5H12O2 |
| Durchschnittliche Molmasse | 104,15 g/mol |
| Monoisotopische Masse | 104,08372962 g/mol |
| SMILES | CC(O)CC(C)O |
| InChIKey | GTCCGKPBSJZVRZ-UHFFFAOYSA-N |
| PubChem CID | 12262 |
| ChEMBL | CHEMBL1448046 |
| EC No. | 210-907-5 |
| DTXSID | DTXSID9032878 |
| Lokaler Name | Pentan-2,4-diol |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 39,3 |
| SpringerMaterials Properties | Density |
| Schmelzpunkt | 52.5°C |
| Siedepunkt | 201-202 °C (lit.) |
| Dichte | 0.95 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.435(lit.) |
| Flammpunkt | 215 °F |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | Fully miscible. |
| pKa (Säurekonstante) | 14.74±0.20(Predicted) |
| Aggregatzustand | clear liquid |
| Farbe | Syrup |
| BRN | 969186 |
| Henry-Konstante | 3.8×103 mol/(m3Pa) at 25℃, Compernolle and Müller (2014) |
| InChI | InChI=1S/C5H12O2/c1-4(6)3-5(2)7/h4-7H,3H2,1-2H3 |
| InChIKey | GTCCGKPBSJZVRZ-UHFFFAOYSA-N |
| SMILES | CC(O)CC(O)C |
| LogP (Verteilungskoeffizient) | -0.386 (est) |
| CAS Datenbank | 625-69-4(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 50% (1 of 2) of reports.WarningH315 (50%): 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 2 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 2,4-Pentanediol: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (50%) |
| Wassergefährdungsklasse (WGK) | 2 |
| Zollcode | 2905399590 |
| RTECS-Nr. | SA0490000 |
| Toxizität | LD50 orl-rat: 6860 mg/kg AMIHBC 10,61,54 |
| Sicherheitshinweise (S) | 24/25 |
Anwendungen & Verwendung
Verwenden
2,4-Pentanediol was used in the synthesis of chelated multinuclear complexes.