HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
4-Oxobutanoic acid
SUCCINIC SEMIALDEHYDE · 4-oxo-butanoicaci · 4-OXOBUTYRIC ACID · butryaldehydicacid · 4-OXO-BUTANOIC ACID · gamma-oxybutyricacid · SUCCINALDEHYDIC ACID · 3-formylpropionicacid
Identifikatoren & physikalische Daten
| CAS No. | 692-29-5 |
|---|---|
| Summenformel | C4H6O3 |
| Durchschnittliche Molmasse | 102,09 g/mol |
| Monoisotopische Masse | 102,03169405 g/mol |
| SMILES | O=CCCC(=O)O |
| InChIKey | UIUJIQZEACWQSV-UHFFFAOYSA-N |
| PubChem CID | 1112 |
| ChEMBL | CHEMBL1615238 |
| ChEBI | CHEBI:16265 |
| EC No. | 627-360-7 |
| DTXSID | DTXSID00219231 |
Chemische & physikalische Eigenschaften
| XLogP | -0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 77 |
| Arzneimittel | Pharmaceuticals -> Metabolite of Sodium oxybate |
| Lipide | Fatty Acyls [FA] -> Fatty aldehydes [FA06] |
| SpringerMaterials Properties | Diamagnetic susceptibility |
| Physical Description | Solid |
| Schmelzpunkt | 202-203 °C(Solv: methanol (67-56-1)) |
| Siedepunkt | 142-143 °C(Press: 13 Torr) |
| Dichte | 1.09 g/mL at 25 °C |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 4.69±0.17(Predicted) |
| Farbe | White to Off-White |
| Henry-Konstante | 8.3×103 mol/(m3Pa) at 25℃, Wang et al. (2017) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 40 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | - |
| R-Sätze (R) | 36/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26 |
Anwendungen & Verwendung
Verwenden
β-Formylpropionic Acid is used in the synthesis of potent and orally available nonpeptide antagonist of human gonadotropin-releasing hormone receptor. It is also a reagent in the synthesis of human melanocortin-4 receptor antagonists with a pyrrolidinone moiety.