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Tricyclo[3.3.1.13,7]decan-1-ol
ADAMANTANOL · ADAMANTAN-1-OL · (3s,5s,7s)-adamantan-1-ol · 1-Adamantol · 1-AD-OH · 1-Admantanol · 1-HYDROXYADAMANTANE · 1-Adamatanol
![Molekülstruktur von Tricyclo[3.3.1.13,7]decan-1-ol](/img/chemical/64152.png)
Identifikatoren & physikalische Daten
| CAS No. | 768-95-6 |
|---|---|
| Summenformel | C10H16O |
| Durchschnittliche Molmasse | 152,23 g/mol |
| Monoisotopische Masse | 152,12011513 g/mol |
| SMILES | OC12CC3CC(CC(C3)C1)C2 |
| InChIKey | VLLNJDMHDJRNFK-UHFFFAOYSA-N |
| PubChem CID | 64152 |
| ChEMBL | CHEMBL2041310 |
| EC No. | 212-202-8 |
| DTXSID | DTXSID10227620 |
| Lokaler Name | Tricyclo[3.3.1.13,7]decan-1-ol |
Chemische & physikalische Eigenschaften
| XLogP | 2,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 20,2 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 1 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 144 |
| SpringerMaterials Properties | Coriolis coupling |
| Schmelzpunkt | 247 °C (subl.) (lit.) |
| Siedepunkt | 214.73°C (rough estimate) |
| Dichte | 0.8544 (rough estimate) |
| Brechungsindex | 1.4880 (estimate) |
| Flammpunkt | 240°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly)Soluble in ethanol , methanol, and diethyl ether. Partly miscible in water. |
| Aggregatzustand | Crystalline Powder or Needles |
| pKa (Säurekonstante) | 15.38±0.20(Predicted) |
| Farbe | White to off-white |
| BRN | 1903952 |
| Henry-Konstante | 6.0×100 mol/(m3Pa) at 25℃, Roon et al. (2005) |
| InChI | 1S/C10H16O/c11-10-4-7-1-8(5-10)3-9(2-7)6-10/h7-9,11H,1-6H2/t7-,8+,9-,10- |
| InChIKey | VLLNJDMHDJRNFK-UHFFFAOYSA-N |
| SMILES | OC12C[C@H]3C[C@H](C[C@H](C3)C1)C2 |
| CAS Datenbank | 768-95-6(CAS DataBase Reference) |
| NIST chemische Informationen | 1-Adamantanol(768-95-6) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH228 (33.3%): Flammable solid [Danger Flammable solids]P210, P240, P241, P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P317, P319, P321, P330, P332+P317, P337+P317, P362+P364, P370+P378, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Flam. Sol. 2 (33.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29061900 |
| RTECS-Nr. | AU4980000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-24/25-36-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Beschreibung
1-Adamantanol is a cyclic molecule with a hydroxyl group. It is produced by the oxidation of 2-methyl-2-adamantanol. 1-Adamantanol has been shown to be an effective substrate for bioremediation in wastewater treatment plants and can be used as a precursor to produce trifluoroacetic acid.
Verwenden
1-Adamantanol was used in the preparation of 1,3-adamantanediol. It is used in the manufacture of synthetic adamantane derivatives and adapalene.