HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Tert-butylcyclohexane-1-carboxylic acid
4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID · 4-tert-butyl-1-cyclohexanecarboxylic acid · 4-tert-Butylcyclohexanecarboxylic acid 99% · 4-(1,1-DIMETHYLETHYL)CYCLOHEXANECARBOXYLIC ACID · 4-TERT-BUTYLCYCLOHEXANECARBOXYLIC ACID (CIS+TRANS) · Cyclohexanecarboxylic acid, 4-(1,1-dimethylethyl)- · 4-tert-Butylcyclohexanecarboxylic acid, predomintly trans · 4-tert-butylcyclohexanecarboxylic acid, predominantly trans
Identifikatoren & physikalische Daten
| CAS No. | 5451-55-8 |
|---|---|
| Summenformel | C11H20O2 |
| Durchschnittliche Molmasse | 184,27 g/mol |
| Monoisotopische Masse | 184,14632988 g/mol |
| SMILES | CC(C)(C)C1CCC(C(=O)O)CC1 |
| InChIKey | QVQKEGYITJBHRQ-UHFFFAOYSA-N |
| PubChem CID | 136759 |
| ChEBI | CHEBI:87689 |
| EC No. | 611-163-8 |
| DTXSID | DTXSID70241408 |
Chemische & physikalische Eigenschaften
| XLogP | 3,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 183 |
| Schmelzpunkt | 148 °C (lit.) |
| Siedepunkt | 282.9±8.0 °C(Predicted) |
| Dichte | 0.996±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Store below +30°C. |
| Löslichkeit | soluble in Methanol |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | 4.92±0.10(Predicted) |
| Farbe | White to Almost white |
| BRN | 2043187 |
| InChI | InChI=1S/C11H20O2/c1-11(2,3)9-6-4-8(5-7-9)10(12)13/h8-9H,4-7H2,1-3H3,(H,12,13) |
| InChIKey | QVQKEGYITJBHRQ-UHFFFAOYSA-N |
| SMILES | C1(C(O)=O)CCC(C(C)(C)C)CC1 |
| CAS Datenbank | 5451-55-8(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (80%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract 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 5 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Status: No longer Valid Update: 26-11-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/30301 |
| Hazard Classes and Categories | Skin Irrit. 2 (100%)Eye Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2916200090 |
| R-Sätze (R) | 36/37/38 |
| Sicherheitshinweise (S) | 26-36/37/39 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
4-tert-Butylcyclohexanecarboxylic acid may be used in the preparation of N-((S)-3-(4-(7-chloroquinolin-4-yl)piperazin-1-yl)-1-henylpropyl)-4-tert-butylcyclohexanecarboxamide.