HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
Dimethyl-3-oxoglutarat
DIMETHYL 3-OXOPENTANEDIOATE · DIMETHYL 3-OXOGLUTARATE · DIMETHYL ACETONE-1,3-DICARBOXYLATE · 3-OXOGLUTARIC ACID DIMETHYL ESTER · DiMethyl 1 · Dimethyl 1,3-acetone · 3-acetonedicarboxylate · DIMETHYL 3-OXOLUTARATE
Identifikatoren & physikalische Daten
| CAS No. | 1830-54-2 |
|---|---|
| Summenformel | C7H10O5 |
| Durchschnittliche Molmasse | 174,15 g/mol |
| Monoisotopische Masse | 174,05282342 g/mol |
| SMILES | COC(=O)CC(=O)CC(=O)OC |
| InChIKey | RNJOKCPFLQMDEC-UHFFFAOYSA-N |
| PubChem CID | 74591 |
| ChEBI | CHEBI:173797 |
| EC No. | 217-385-8 |
| DTXSID | DTXSID5062007 |
| Lokaler Name | Dimethyl-3-oxoglutarat |
Chemische & physikalische Eigenschaften
| XLogP | 0 |
|---|---|
| Polarare Oberfläche (TPSA) | 69,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 12 |
| Formalladung | 0 |
| Komplexität | 176 |
| Stoffklassen | Other Classes -> Esters, Other |
| Physical Description | Light yellow liquid[Sigma-Aldrich MSDS] |
| Schmelzpunkt | 16-17°C |
| Siedepunkt | 237-241 °C/760 mmHg (lit.) |
| Dichte | 1.206 g/mL at 20 °C (lit.) |
| Brechungsindex | n20/D 1.444(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | Chloroform (Sparingly), Ethyl Acetate (Slightly), Methanol (Slightly)approx. 120 g/L (20 ºC) |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 9.06±0.50(Predicted) |
| Farbe | Clear colorless to light yellow |
| BRN | 1366042 |
| InChI | 1S/C7H10O5/c1-11-6(9)3-5(8)4-7(10)12-2/h3-4H2,1-2H3 |
| InChIKey | RNJOKCPFLQMDEC-UHFFFAOYSA-N |
| SMILES | COC(=O)CC(=O)CC(=O)OC |
| CAS Datenbank | 1830-54-2(CAS DataBase Reference) |
| NIST chemische Informationen | Pentanedioic acid, 3-oxo-, dimethyl ester(1830-54-2) |
| EPA chemische Informationen | Pentanedioic acid, 3-oxo-, dimethyl ester (1830-54-2) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 3% (2 of 67) of reports.WarningH317 (97%): May cause an allergic skin reaction [Warning Sensitization, Skin]P261, P272, P280, P302+P352, P321, P333+P317, P362+P364, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 67 reports by companies from 6 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: Pentanedioic acid, 3-oxo-, dimethyl esterStatus: Active Update: 17-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23558Dimethyl-3-oxoglutarate: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | May cause skin sensitization[ECHA REACH Registrations] An eye irritant[Sigma-Aldrich MSDS] See Glutaric acid. Search for (1830-54-2[EC/RN Number]) AND (allergic OR dermatitis OR sensitizer OR sensitization): no results[PubMed] |
| Hazard Classes and Categories | Skin Sens. 1 (97%) |
| Unerwünschte Wirkungen | Skin Sensitizer - An agent that can induce an allergic reaction in the skin. |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29183000 |
| R-Sätze (R) | 43 |
| Gefahrensymbole | Xi |
| hazard_note | Irritant |
| Sicherheitshinweise (S) | 36/37 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Skin Sens. 1 |
Anwendungen & Verwendung
Verwenden
Dimethyl 1,3-acetonedicarboxylate is used as intermediate for the syntheses of organic chemicals. Product Data Sheet