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Hexa-2,4-diin-1,6-diol
hexa-2,4-diyne-1,6-diol · Hexadiynediol · 2,4-Hexadiynediol · Diacetylene glycol · TIMTEC-BB SBB008793 · 2,4-HEXADIYN-1,6-DIOL · 2,4-HEXADIENE-1,6-DIOL · 2,4-Hexadiyne-1,6-diol
Identifikatoren & physikalische Daten
| CAS No. | 3031-68-3 |
|---|---|
| Summenformel | C6H6O2 |
| Durchschnittliche Molmasse | 110,11 g/mol |
| Monoisotopische Masse | 110,03677943 g/mol |
| SMILES | OCC#CC#CCO |
| InChIKey | JXMQYKBAZRDVTC-UHFFFAOYSA-N |
| PubChem CID | 94973 |
| EC No. | 221-210-0 |
| DTXSID | DTXSID50184400 |
| Lokaler Name | Hexa-2,4-diin-1,6-diol |
Chemische & physikalische Eigenschaften
| XLogP | -0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 146 |
| SpringerMaterials Properties | Crystal structure |
| Schmelzpunkt | 113-114 °C (lit.) |
| Siedepunkt | 292.1±25.0 °C(Predicted) |
| Dichte | 1.234±0.06 g/cm3(Predicted) |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 12.26±0.10(Predicted) |
| Farbe | White to Light yellow to Light orange |
| BRN | 773791 |
| InChI | 1S/C6H6O2/c7-5-3-1-2-4-6-8/h7-8H,5-6H2 |
| InChIKey | JXMQYKBAZRDVTC-UHFFFAOYSA-N |
| SMILES | OCC#CC#CCO |
| CAS Datenbank | 3031-68-3(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH228 (100%): Flammable solid [Danger Flammable solids]P210, P240, P241, P280, and P370+P378 (click each P-code to see the statement)Aggregated GHS information provided per 44 reports by companies from 2 notifications to the ECHA C&L Inventory. |
|---|---|
| Hazard Classes and Categories | Flam. Sol. 1 (100%) |
| F | 4.5-8 |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 1325 4.1/PG 2 |
| Zollcode | 29052900 |
| R-Sätze (R) | 11 |
| Gefahrensymbole | F |
| Sicherheitshinweise (S) | 16-22-24/25 |
| Gefahrenklasse | 4.1Flam. Sol. 1 |
| Verpackungsgruppe | III |
| Lagerklasse | 4.1B - Flammable solid hazardous materials |
Anwendungen & Verwendung
Verwenden
2,4-Hexadiyne-1,6-diol may be used as a starting material in the synthesis of thiarubrine A (an antibiotic). It may also be used to synthesize disodium salt of 2,4-hexadiyne 1,6-disulfate (HDDS).