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Cyclohexan-1,2-dion
Cyclohexane-1,2-dione · 1,2-CYCLOHEXANDIONE · Cyclohexane-1,2-dione 98% · 1,2-CycL · AKOS 197 · AI3-25042 · NSC 32950 · CCRIS 6296
Identifikatoren & physikalische Daten
| CAS No. | 30581-70-5 |
|---|---|
| Summenformel | C6H8O2 |
| Durchschnittliche Molmasse | 112,13 g/mol |
| Monoisotopische Masse | 112,0524295 g/mol |
| SMILES | O=C1CCCCC1=O |
| InChIKey | OILAIQUEIWYQPH-UHFFFAOYSA-N |
| PubChem CID | 13006 |
| ChEMBL | CHEMBL189727 |
| ChEBI | CHEBI:41674 |
| EC No. | 212-155-3 |
| DTXSID | DTXSID6061101 |
| Lokaler Name | Cyclohexan-1,2-dion |
Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 110 |
| Stoffklassen | Other Classes -> Aliphatic Ketones, Other |
| SpringerMaterials Properties | Chemical shift |
| Siedepunkt | 193.00 to 195.00 °C. @ 760.00 mm Hg193-195 °C (lit.) |
| Schmelzpunkt | 38 - 40 °C34-38 °C (lit.) |
| Physical Description | Light yellow solidified mass or fragmentsmp = 34-38 deg C[Sigma-Aldrich MSDS] |
| Dichte | 1,118 g/cm3 |
| Brechungsindex | 1.518-1.52 |
| FEMA | 3458 | 2-HYDROXY-2-CYCLOHEXEN-1-ONE |
| Flammpunkt | 184 °F |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Soluble in DMSO |
| Aggregatzustand | Liquid After Melting |
| Farbe | Clear yellow |
| Geruch | at 10.00 % in dipropylene glycol. sweet acorn nut skin maple caramel brothy |
| Geruchsart | nutty |
| JECFA Number | 424 |
| BRN | 507419 |
| InChI | 1S/C6H8O2/c7-5-3-1-2-4-6(5)8/h1-4H2 |
| InChIKey | OILAIQUEIWYQPH-UHFFFAOYSA-N |
| SMILES | O=C1CCCCC1=O |
| LogP (Verteilungskoeffizient) | 0.252 (est) |
| CAS Datenbank | 765-87-7(CAS DataBase Reference) |
| NIST chemische Informationen | c-hexane-1,2-dione(765-87-7) |
| EPA chemische Informationen | 1,2-Cyclohexanedione (765-87-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH302 (75%): 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 4 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: 1,2-Cyclohexanedione1,2-Cyclohexanedione: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | May cause irritation[Sigma-Aldrich MSDS] See Cyclohexanone. |
| Hazard Classes and Categories | Acute Tox. 4 (75%) |
| F | 8 |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29142990 |
| RTECS-Nr. | GV0340000 |
| R-Sätze (R) | 22 |
| Gefahrensymbole | Xi,Xn |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 24/25 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
1,2-Cyclohexanedione have been used as a substrate to study enzyme cyclohexane-1,2-dione hydrolase as a new tool to degrade alicyclic compounds.