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Tricyclo[3.3.1.13,7]decan-1-carbonsure
ADAMANTANE-1-CARBOXYLIC ACID · adamantanecarboxylic acid · 1-Adamantyl Carboxylic Acid · Adamantoic acid · 1-AdamantanecarboxyL · 1-Adamantanecarboxylic · Adamantane-1-carboxylic acid 99% · Saxaint-K
![Molekülstruktur von Tricyclo[3.3.1.13,7]decan-1-carbonsure](/img/chemical/13235.png)
Identifikatoren & physikalische Daten
| CAS No. | 15897-81-1 |
|---|---|
| Summenformel | C11H16O2 |
| Durchschnittliche Molmasse | 180,24 g/mol |
| Monoisotopische Masse | 180,11502975 g/mol |
| SMILES | O=C(O)C12CC3CC(CC(C3)C1)C2 |
| InChIKey | JIMXXGFJRDUSRO-UHFFFAOYSA-N |
| PubChem CID | 13235 |
| ChEMBL | CHEMBL170568 |
| EC No. | 212-584-6 |
| DTXSID | DTXSID40870784 |
| Lokaler Name | Tricyclo[3.3.1.13,7]decan-1-carbonsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,6 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 1 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 216 |
| Stoffklassen | Other Classes -> Organic Acids |
| Physical Description | White powder[Alfa Aesar MSDS] |
| Schmelzpunkt | 172-174 °C (lit.) |
| Siedepunkt | 253.08°C (rough estimate) |
| Dichte | 0.9976 (rough estimate) |
| Brechungsindex | 1.4910 (estimate) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, Methanol (Slightly)Insoluble in water. Solubility in methanol gives very faint turbidity. Soluble in ethanol, chloroform, and dichloromethane. |
| pKa (Säurekonstante) | 4.86±0.20(Predicted) |
| Aggregatzustand | Crystalline Powder |
| Farbe | White to off-white |
| BRN | 1910637 |
| InChI | InChI=1S/C11H16O2/c12-10(13)11-4-7-1-8(5-11)3-9(2-7)6-11/h7-9H,1-6H2,(H,12,13) |
| InChIKey | JIMXXGFJRDUSRO-UHFFFAOYSA-N |
| SMILES | C12(C(O)=O)CC3CC(CC(C3)C1)C2 |
| CAS Datenbank | 828-51-3(CAS DataBase Reference) |
| NIST chemische Informationen | Adamantane-1-carboxylic acid(828-51-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (28.6%): Harmful if swallowed [Warning Acute toxicity, oral]P261, P264, P264+P265, P270, P271, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 14 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 29-05-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23651Tricyclo3.3.1.13,7decane-1-carboxylic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Intraperitoneal lethal-dose (mouse) >600 mg/kgCauses anticonvulsant behavior in lethal-dose studies of mice (route unreported)[RTECS] A skin and strong eye irritant[Alfa Aesar MSDS] |
| Hazard Classes and Categories | Acute Tox. 4 (28.6%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29162000 |
| RTECS-Nr. | AU4452200 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 22-24/25-36-26 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1-Adamantanecarboxylic acid can be used as: A stabilizer in the synthesis of monodisperse, highly crystalline CoPt3nanoparticles and porous platinum nanoparticles.An additive in polycondensation reactions to yield conjugated polymers as possible optoelectronic materials.An additive in the allylic substitution reaction, which is catalyzed by palladium in an aqueous medium.