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5,5-Dimethylcyclohexan-1,3-dion
METHONE · 5,5-DIMETHYL-1,3-CYCLOHEXANEDIONE · 5,5-DIMETHYL-CYCLOHEXANE-1,3-DIONE · DIMEDON · 5,5-Dimethyl-1,3-cyclohexadione · Methon · Cyclomethone · 1,3-Cyclohexanedione, 5,5-dimethyl-
Identifikatoren & physikalische Daten
| CAS No. | 126-81-8 |
|---|---|
| Summenformel | C8H12O2 |
| Durchschnittliche Molmasse | 140,18 g/mol |
| Monoisotopische Masse | 140,08372962 g/mol |
| SMILES | CC1(C)CC(=O)CC(=O)C1 |
| InChIKey | BADXJIPKFRBFOT-UHFFFAOYSA-N |
| PubChem CID | 31358 |
| EC No. | 204-804-4 |
| DTXSID | DTXSID8021987 |
| Lokaler Name | 5,5-Dimethylcyclohexan-1,3-dion |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 34,1 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 0 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 162 |
| Dampfdruck | 0.06 [mmHg] |
| Physical Description | Solid[Merck Index] White crystalline powder[Alfa Aesar MSDS] |
| Kovats Retention Index | 11011176 |
| Schmelzpunkt | 146-148 °C (lit.) |
| Siedepunkt | 216.69°C (rough estimate) |
| Dichte | 1.0373 (rough estimate) |
| Brechungsindex | 1.4787 (estimate) |
| Lagerbedingungen | Keep in dark place,Inert atmosphere,Room temperature |
| Löslichkeit | 4.01g/l0.416 g/100 mL (25 ºC) |
| pKa (Säurekonstante) | 4.8(at 25℃) |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to yellow |
| Merck | 14,3242 |
| BRN | 471489 |
| Stabilität | Stable, but may be light sensitive. Incompatible with strong oxidizing agents. |
| InChI | 1S/C8H12O2/c1-8(2)4-6(9)3-7(10)5-8/h3-5H2,1-2H3 |
| InChIKey | BADXJIPKFRBFOT-UHFFFAOYSA-N |
| SMILES | CC1(C)CC(=O)CC(=O)C1 |
| LogP (Verteilungskoeffizient) | 1.3 at 20℃ |
| CAS Datenbank | 126-81-8(CAS DataBase Reference) |
| NIST chemische Informationen | Dimedone(126-81-8) |
| EPA chemische Informationen | 1,3-Cyclohexanedione, 5,5-dimethyl- (126-81-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 70% (7 of 10) of all reports.WarningH315 (30%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (30%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H335 (30%): 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 10 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Reported as not meeting GHS hazard criteria per 7 of 10 reports by companies.There are 3 notifications provided by 3 of 10 reports by companies with hazard statement code(s).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 | Chemical: 1,3-Cyclohexanedione, 5,5-dimethyl-Status: Active Update: 21-11-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/57191,3-Cyclohexanedione, 5,5-dimethyl-: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to human health |
| Gefahrenübersicht | May cause irritation[Sigma-Aldrich MSDS] See o-Methylcyclohexanone. |
| Hazard Classes and Categories | Skin Irrit. 2 (30%)Eye Irrit. 2A (30%)STOT SE 3 (30%) |
| F | 8-9 |
| Wassergefährdungsklasse (WGK) |
Anwendungen & Verwendung
Beschreibung
Dimedon bildet farblose bis blassgelbe, wasserunlösliche Kristalle. Die Verbindung wird in der analytischen Chemie zur Identifizierung und Trennung Aldehyden, meist von Formaldehyd, verwendet.
Verwenden
Reagent used in synthesis of fused 3-methylfuransDimedone is used in organic chemistry to identify the presence of aldehyde group. It is also used as a catalyst in the formation of transition-metal complexes. Further, it is also employed in colorimetry, crystallography, luminescence and spectrophotometric analysis. In addition to this, it is used in the synthesis of naturally occurring fused 3-methylfurans.