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4-Cyclohexylbuttersure
4-CYCLOHEXANEBUTYRIC ACID · NSC2158 · NSC 2158 · NSC-2158 · CYCLOHEXANEBUTYRIC ACID · cyclohexanebutanoicacid · 4-Cyclohexylbutyric acid · Cyclohexanebutyricacid,98+%
Identifikatoren & physikalische Daten
| CAS No. | 4441-63-8 |
|---|---|
| Summenformel | C10H18O2 |
| Durchschnittliche Molmasse | 170,25 g/mol |
| Monoisotopische Masse | 170,13067982 g/mol |
| SMILES | O=C(O)CCCC1CCCCC1 |
| InChIKey | UVZMNGNFERVGRC-UHFFFAOYSA-N |
| PubChem CID | 75200 |
| EC No. | 224-665-3 |
| DTXSID | DTXSID2063472 |
| Lokaler Name | 4-Cyclohexylbuttersure |
Chemische & physikalische Eigenschaften
| XLogP | 3,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 137 |
| Schmelzpunkt | 30-32 °C(lit.) |
| Siedepunkt | 259.9°C (rough estimate) |
| Dichte | 0.9581 (rough estimate) |
| Brechungsindex | 1.4524 (estimate) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 4.84±0.10(Predicted) |
| Aggregatzustand | Solid |
| Farbe | White or Colorless to Light yellow |
| BRN | 2041731 |
| InChI | 1S/C10H18O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h9H,1-8H2,(H,11,12) |
| InChIKey | UVZMNGNFERVGRC-UHFFFAOYSA-N |
| SMILES | OC(=O)CCCC1CCCCC1 |
| CAS Datenbank | 4441-63-8(CAS DataBase Reference) |
| EPA chemische Informationen | Cyclohexanebutanoic acid (4441-63-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/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 133 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Cyclohexanebutanoic acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29162090 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
Cyclohexanebutyric acid was used in the growth of Arthrobacter sp. strain CA1. It was also used in the production of polyhydroxyalkanoates (PHAs).