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4,4-Dimethoxybutanon
4,4-DIMETHOXY-2-BUTANONE · KBA · AADMA · 4,4-dimethoxybutanone · 4,4-dimethoxybutanon · 1,1-DIMETHOXY-3-BUTANONE · 2-Butanone, 4,4-dimethoxy- · 4,4-Dimethoxy-2-butanone (DMB)
Identifikatoren & physikalische Daten
| CAS No. | 5436-21-5 |
|---|---|
| Summenformel | C6H12O3 |
| Durchschnittliche Molmasse | 132,16 g/mol |
| Monoisotopische Masse | 132,07864424 g/mol |
| SMILES | COC(CC(C)=O)OC |
| InChIKey | PJCCSZUMZMCWSX-UHFFFAOYSA-N |
| PubChem CID | 228548 |
| ChEBI | CHEBI:173539 |
| EC No. | 226-605-1 |
| DTXSID | DTXSID8052196 |
| Lokaler Name | 4,4-Dimethoxybutanon |
Chemische & physikalische Eigenschaften
| XLogP | -0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 35,5 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 86,3 |
| Stoffklassen | Other Classes -> Other Organic Compounds |
| SpringerMaterials Properties | Chemical shift |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.993-0.9980.996 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | slightly(in ethanol)soluble in Chloroform, Ethyl Acetatedecomposes |
| Siedepunkt | 178.00 °C. @ 760.00 mm Hg178 °C70-73 °C/20 mmHg (lit.) |
| Schmelzpunkt | -83.00 °C. @ 760.00 mm Hg-82 °C |
| Brechungsindex | 1.414-1.424n20/D 1.414(lit.) |
| Physical Description | Clear yellow liquid[Sigma-Aldrich MSDS] |
| FEMA | 3381 | 3-OXOBUTANAL DIMETHYL ACETAL |
| Flammpunkt | 121 °F |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Aggregatzustand | Liquid |
| Farbe | Clear colorless to yellow |
| Geruch | at 0.10 % in dipropylene glycol. ethereal musty nutty alcoholic bitter |
| Geruchsart | ethereal |
| JECFA Number | 593 |
| BRN | 1702372 |
| InChI | 1S/C6H12O3/c1-5(7)4-6(8-2)9-3/h6H,4H2,1-3H3 |
| InChIKey | PJCCSZUMZMCWSX-UHFFFAOYSA-N |
| SMILES | COC(CC(C)=O)OC |
| LogP (Verteilungskoeffizient) | 0.33 |
| CAS Datenbank | 5436-21-5(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Butanone, 4,4-dimethoxy-(5436-21-5) |
| EPA chemische Informationen | 2-Butanone, 4,4-dimethoxy- (5436-21-5) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 5.6% (89 of 1598) of reports.WarningH226 (94.4%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P280, P303+P361+P353, P370+P378, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 1598 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 2-Butanone, 4,4-dimethoxy-2-Butanone, 4,4-dimethoxy- is listed on the EPA's Chemical Data Reporting (CDR) system. Manufacturers and importers of 2-Butanone, 4,4-dimethoxy- 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: 25-01-2019 https://echa.europa.eu/registration-dossier/-/registered-dossier/276822-Butanone, 4,4-dimethoxy-: Does not have an individual approval but may be used under an appropriate group standard |
| Gefahrenübersicht | Causes somnolence and convulsions in oral lethal-dose studies of rats[RTECS] Safe when used as a flavoring agent in food[JECFA] May cause irritation[Sigma-Aldrich MSDS] See 2-Butanone. |
| Hazard Classes and Categories | Flam. Liq. 3 (94.4%) |
| Wassergefährdungsklasse (WGK) | 2 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | UN 1989 3/PG 3 |
| Zollcode | 29145000 |
| RTECS-Nr. | EL7592500 |
| R-Sätze (R) | 10 |
| Gefahrensymbole | F |
| Sicherheitshinweise (S) | 16 |
| Gefahrenklasse | 3Flam. Liq. 3 |
Anwendungen & Verwendung
Verwenden
Acetaldehyde dimethyl acetal is used as a flavoring agent. It is also used in the preparation of (R)-4,4-dimethoxy-2-butanol, pyrazoles and pyrimidines. Further, it is used in the preparation of N,N-diethyl-[2-(4-fluorophenyl)-5-methylpyrazolo[1,5-a]-pyrimidin-3-yl]acetamide and acetoacetaldehyde.