HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Ketobutyric acid methyl ester
Butanoic acid, 2-oxo-, methyl ester · Methyl2-Oxobutyrate · Methyl-2-oxobutanoate · Methyl2-Oxobutyrate>Methyl 2-oxobutanoate 95% · Methyl 2-ketobutyrate, 96 · 2-oxybutyric acidmethyl ester · 2-Oxobutyric acid methyl ester · 2-Oxobutanoic acid methyl ester
Identifikatoren & physikalische Daten
| CAS No. | 3952-66-7 |
|---|---|
| Summenformel | C5H8O3 |
| Durchschnittliche Molmasse | 116,11 g/mol |
| Monoisotopische Masse | 116,04734412 g/mol |
| SMILES | CCC(=O)C(=O)OC |
| InChIKey | XPIWVCAMONZQCP-UHFFFAOYSA-N |
| PubChem CID | 545127 |
| EC No. | 474-670-1 |
| DTXSID | DTXSID50337853 |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 106 |
| Schmelzpunkt | -47 °C |
| Siedepunkt | 72-74℃ (27 Torr) |
| Dichte | 1.039±0.06 g/cm3 (20 ºC 760 Torr) |
| Brechungsindex | 1.4099 (589.3 nm 30℃) |
| Flammpunkt | 50°C |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform, Ethyl Acetate, Methanol |
| Aggregatzustand | Oil |
| Farbe | Clear Colourless |
| BRN | 1749847 |
| InChI | 1S/C5H8O3/c1-3-4(6)5(7)8-2/h3H2,1-2H3 |
| InChIKey | XPIWVCAMONZQCP-UHFFFAOYSA-N |
| SMILES | CCC(=O)C(=O)OC |
| LogP (Verteilungskoeffizient) | 0.048 (est) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH226 (100%): Flammable liquid and vapor [Warning Flammable liquids]P210, P233, P240, P241, P242, P243, P260, P264+P265, P271, P280, P284, P303+P361+P353, P304+P340, P305+P351+P338, P337+P317, P342+P316, P370+P378, P403, P403+P235, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 02-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/8870 |
| Hazard Classes and Categories | Flam. Liq. 3 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 1993C 3 / PGIII |
| Zollcode | 2918300090 |
| R-Sätze (R) | 10-36-43 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37 |
| Gefahrenklasse | 3Eye Dam. 1Flam. Liq. 3Skin Irrit. 2 |
| Verpackungsgruppe | III |
| Lagerklasse | 3 - Flammable liquids |
Anwendungen & Verwendung
Verwenden
2-Oxobutanoic Acid Methyl Ester was found as a volatile constituent of curuba fruit and was screened for potential biological activity.