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Dimethylacetylsuccinat
DMAS · UNII:LOE57K9I2C · Dimethyl acetylsucci · Dimethylacylsuccinate · Dimethyl acetylsuccite · DIMETHYL ACETYLSUCCINATE · Doimethyl Acetylsuccinate · Dimethyl Acetylsuccinate >DiMethyl acetylsuccinate (DMAS)
Identifikatoren & physikalische Daten
| CAS No. | 10420-33-4 |
|---|---|
| Summenformel | C8H12O5 |
| Durchschnittliche Molmasse | 188,18 g/mol |
| Monoisotopische Masse | 188,06847348 g/mol |
| SMILES | COC(=O)CC(C(C)=O)C(=O)OC |
| InChIKey | XREKLQOUFWBSFH-UHFFFAOYSA-N |
| PubChem CID | 112039 |
| ChEMBL | CHEMBL3184248 |
| EC No. | 233-897-4 |
| DTXSID | DTXSID0041692 |
| Lokaler Name | Dimethylacetylsuccinat |
Chemische & physikalische Eigenschaften
| XLogP | -0,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 69,7 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 6 |
| Schwere Atome | 13 |
| Formalladung | 0 |
| Komplexität | 221 |
| Physical Description | Dry Powder |
| Schmelzpunkt | 33 °C (lit.) |
| Siedepunkt | 129-134 °C/12 mmHg (lit.) |
| Dichte | 1.16 g/mL at 25 °C (lit.) |
| Dampfdruck | 19.6Pa at 25℃ |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | 30g/l OECD Test Guideline 105water: soluble 56.2g/L at20°C |
| pKa (Säurekonstante) | 10.53±0.59(Predicted) |
| Aggregatzustand | solid |
| Farbe | White or Colorless to Almost white or Almost colorless |
| Explosionsgrenze | 0.72-11.1%(V) |
| InChI | 1S/C8H12O5/c1-5(9)6(8(11)13-3)4-7(10)12-2/h6H,4H2,1-3H3 |
| InChIKey | XREKLQOUFWBSFH-UHFFFAOYSA-N |
| SMILES | COC(=O)CC(C(C)=O)C(=O)OC |
| LogP (Verteilungskoeffizient) | 0.69 at 35℃ and pH7 |
| CAS Datenbank | 10420-33-4(CAS DataBase Reference) |
| EPA chemische Informationen | Butanedioic acid, acetyl-, dimethyl ester (10420-33-4) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 83.3% (5 of 6) of all reports.WarningH315 (16.7%): 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 6 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Butanedioic acid, 2-acetyl-, 1,4-dimethyl ester is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of Butanedioic acid, 2-acetyl-, 1,4-dimethyl ester are required to report information about their production and use of this chemical to the EPA under the Toxic Substances Control Act (TSCA). (40 eCFR Part 711)Status: Active Update: 06-06-2016 https://echa.europa.eu/registration-dossier/-/registered-dossier/11159Dimethyl acetylsuccinate: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (16.7%) |
| Wassergefährdungsklasse (WGK) | 1 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2918.30.7000 |
| Lagerklasse | 13 - Non Combustible Solids |
Anwendungen & Verwendung
Verwenden
Dimethyl Acetylsuccinate was used in preparation of β-carbolines via diastereo- and enantioselective Bronsted acid catalyzed N-acyliminium cyclization cascades of tryptamines and keto acids/esters.