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Methyl 3,3-dimethyl-4-pentenoate
METHYL 3,3-DIMETHYL-4-PENTENOATE · 3,3-Dimethyl-4-pentenoic acid methyl · 3,3-DIMETHYL-4-PENTENOIC ACID METHYL ESTER · -4-pentenoate · Methyl Ben Pavilion · Methyl 3,3-dimethylp · 3,3-DiMethyl-4-pentenoic · Chrysanthemum malathion cream
Identifikatoren & physikalische Daten
| CAS No. | 63721-05-1 |
|---|---|
| Summenformel | C8H14O2 |
| Durchschnittliche Molmasse | 142,2 g/mol |
| Monoisotopische Masse | 142,09937969 g/mol |
| SMILES | C=CC(C)(C)CC(=O)OC |
| InChIKey | MKLKDUHMZCIBSJ-UHFFFAOYSA-N |
| PubChem CID | 114129 |
| ChEMBL | CHEMBL3182689 |
| EC No. | 264-431-8 |
| DTXSID | DTXSID9028120 |
Chemische & physikalische Eigenschaften
| XLogP | 2 |
|---|---|
| Polarare Oberfläche (TPSA) | 26,3 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 10 |
| Formalladung | 0 |
| Komplexität | 136 |
| Siedepunkt | 59°C 4,4mm |
| Dichte | 0.899 |
| Brechungsindex | 1.423 |
| Flammpunkt | 107°F |
| Lagerbedingungen | Storage temp. 2-8°C |
| Aggregatzustand | clear liquid |
| Farbe | Colorless to Almost colorless |
| InChI | InChI=1S/C8H14O2/c1-5-8(2,3)6-7(9)10-4/h5H,1,6H2,2-4H3 |
| InChIKey | MKLKDUHMZCIBSJ-UHFFFAOYSA-N |
| SMILES | C(OC)(=O)CC(C)(C)C=C |
| CAS Datenbank | 63721-05-1(CAS DataBase Reference) |
| EPA chemische Informationen | 4-Pentenoic acid, 3,3-dimethyl-, methyl ester (63721-05-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH226 (100%): 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 69 reports by companies from 1 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Chemical: 4-Pentenoic acid, 3,3-dimethyl-, methyl esterStatus: No longer Valid Update: 15-12-2020 https://echa.europa.eu/registration-dossier/-/registered-dossier/10433 |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3272 |
| Zollcode | 2916199590 |
| R-Sätze (R) | 10 |
| Sicherheitshinweise (S) | 16 |
| Gefahrenklasse | 3.2 |
| Verpackungsgruppe | III |
Anwendungen & Verwendung
Verwenden
3,3-Dimethyl-4-pentenoic acid methyl ester is a useful reactant and has been used in Heck reactions, electrophilic trifluoromethylthiolation of carbonyl compounds and in nickel-catalyzed 1,2-dialkylation of alkenyl carbonyl compounds.