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1,4-Cyclohexanediol
(1r,4r)-cyclohexane-1,4-diol · trans-Quinitol · trans-4-cyclohexanediol · TRANS-1,4-CYCLOHEXANEDIOL · 1,4-Cyclohexanediol,trans- · trans-Cyclohexane-1,4-diol · Trans-1,4-cyclcohexanediol · trans-Hexahydrohydroquinone
Identifikatoren & physikalische Daten
| CAS No. | 556-48-9 |
|---|---|
| Summenformel | C6H12O2 |
| Durchschnittliche Molmasse | 116,16 g/mol |
| Monoisotopische Masse | 116,08372962 g/mol |
| SMILES | OC1CCC(O)CC1 |
| InChIKey | VKONPUDBRVKQLM-UHFFFAOYSA-N |
| PubChem CID | 11162 |
| ChEMBL | CHEMBL3948618 |
| EC No. | 209-126-2 |
| DTXSID | DTXSID20871178 |
Chemische & physikalische Eigenschaften
| XLogP | 0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 40,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 54,9 |
| Polymers | Other Classes -> Alcohols and Polyols, Other |
| Physical Description | Light brown powder[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 141-142 ºC |
| Siedepunkt | 252 ºC |
| Dichte | 1.156 |
| Brechungsindex | 1.4270 (estimate) |
| Flammpunkt | 66 ºC |
| Lagerbedingungen | Keep in dark place,Sealed in dry,Room Temperature |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 14.75±0.40(Predicted) |
| Farbe | White to Almost white |
| InChI | InChI=1S/C6H12O2/c7-5-1-2-6(8)4-3-5/h5-8H,1-4H2/t5-,6- |
| InChIKey | VKONPUDBRVKQLM-IZLXSQMJSA-N |
| SMILES | [C@@H]1(O)CC[C@@H](O)CC1 |
| CAS Datenbank | 6995-79-5 |
| EPA chemische Informationen | 1,4-Cyclohexanediol, trans- (6995-79-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (98.3%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P304+P340, P305+P351+P338, P319, P330, P337+P317, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 60 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1,4-Cyclohexanediol1,4-Cyclohexanediol: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | A skin and strong eye irritantHarmful by ingestion[Sigma-Aldrich MSDS] See Cyclohexanol. |
| Hazard Classes and Categories | Acute Tox. 4 (98.3%) |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2906190090 |
Anwendungen & Verwendung
Verwenden
trans-1,4-cyclohexanediol is used as a liquid crystal material intermediates and organic synthesis intermediates.