HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Cyclohexylpropionsure
3-Cyclohexylpropanoic acid · 3-CycL · ohexanepropionic acid · Cinacalcet Impurity 79 · Cyclohexanepropionicaci · cyclohexanepropanoicacid · CYCLOHEXYL PROPIONIC ACID · CYCLOHEXANEPROPIONIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 701-97-3 |
|---|---|
| Summenformel | C9H16O2 |
| Durchschnittliche Molmasse | 156,22 g/mol |
| Monoisotopische Masse | 156,11502975 g/mol |
| SMILES | O=C(O)CCC1CCCCC1 |
| InChIKey | HJZLEGIHUQOJBA-UHFFFAOYSA-N |
| PubChem CID | 69702 |
| ChEMBL | CHEMBL1231997 |
| EC No. | 211-861-9 |
| DTXSID | DTXSID6061028 |
| Lokaler Name | 3-Cyclohexylpropionsure |
Chemische & physikalische Eigenschaften
| XLogP | 2,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 126 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| SpringerMaterials Properties | Optical coefficient |
| Schmelzpunkt | 14-17 °C (lit.) |
| Siedepunkt | 275.8 °C (lit.) |
| Dichte | 0.912 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.464(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly)insoluble |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | pK1:4.91 (25°C) |
| Farbe | Clear colorless to slightly yellow |
| BRN | 2042799 |
| InChI | 1S/C9H16O2/c10-9(11)7-6-8-4-2-1-3-5-8/h8H,1-7H2,(H,10,11) |
| InChIKey | HJZLEGIHUQOJBA-UHFFFAOYSA-N |
| SMILES | OC(=O)CCC1CCCCC1 |
| LogP (Verteilungskoeffizient) | 2.669 (est) |
| CAS Datenbank | 701-97-3(CAS DataBase Reference) |
| NIST chemische Informationen | Cyclohexanepropanoic acid(701-97-3) |
| EPA chemische Informationen | Cyclohexanepropionic acid (701-97-3) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (70.1%): 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 137 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Cyclohexanepropanoic acidStatus: Active Update: 30-08-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/126943-Cyclohexylpropionic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (70.1%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29162000 |
| R-Sätze (R) | 36/37/38-22 |
| Gefahrensymbole | Xi,Xn |
| Sicherheitshinweise (S) | 26-36-37/39 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Acute Tox. 4 OralEye Irrit. 2Skin Irrit. 2 |
Anwendungen & Verwendung
Verwenden
3-Cyclohexanepropionic acid can be used: As a starting material in the synthesis of 2-[(1,2,4-triazol-3-yl)thio]acetamide derivatives for in vitro paraoxonase-1 (PON1) studies.To synthesize chemical intermediates such as cyclohexanepropanenitrile , cyclohexanepropanamide , cyclohexanepropanol , and 1-oxaspiro[4.5]decan-2-one .