HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-(Methylthio)-2-oxobutyric acid
2-Oxo-4-methylthiobutanoic acid · KTBA · 4-Methylthio-2-ketobutanoate · 4-Methylthio-2-oxobutyric acid · α-Keto-γ-thiomethylbutyric acid · 2-Keto-4-thiomethylbutyric acid · 2-keto-4-methylthiobutyric acid · 2-Oxo-4-(methylthio)butyric acid
Identifikatoren & physikalische Daten
| CAS No. | 583-92-6 |
|---|---|
| Summenformel | C5H8O3S |
| Durchschnittliche Molmasse | 148,18 g/mol |
| Monoisotopische Masse | 148,01941529 g/mol |
| SMILES | CSCCC(=O)C(=O)O |
| InChIKey | SXFSQZDSUWACKX-UHFFFAOYSA-N |
| PubChem CID | 473 |
| ChEMBL | CHEMBL1233860 |
| ChEBI | CHEBI:33574 |
| DTXSID | DTXSID50207027 |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 79,7 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 121 |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106] |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Aromastoffe | EU Flavoring substances |
| Physical Description | Solid |
| Schmelzpunkt | 150-151 °C |
| Siedepunkt | 123 °C(Press: 3 Torr) |
| Dichte | 1.268±0.06 g/cm3(Predicted) |
| FEMA | 3881 | 4-(METHYLTHIO)-2-OXOBUTANOIC ACID |
| pKa (Säurekonstante) | 2.44±0.54(Predicted) |
| JECFA Number | 501 |
| LogP (Verteilungskoeffizient) | -0.38 |