HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
beta-Ketoadipic acid
NSC18511 · 3-ketoadipate · 3-oxoadipic acid · 3-Ketoadipic acid · B-ketoadipic acid · 4-OXOHEXANEDIOIC ACID · 3-OXOHEXANEDIOIC ACID · Lactic acid impurity 112
Identifikatoren & physikalische Daten
| CAS No. | 689-31-6 |
|---|---|
| Summenformel | C6H8O5 |
| Durchschnittliche Molmasse | 160,12 g/mol |
| Monoisotopische Masse | 160,03717335 g/mol |
| SMILES | O=C(O)CCC(=O)CC(=O)O |
| InChIKey | RTGHRDFWYQHVFW-UHFFFAOYSA-N |
| PubChem CID | 93 |
| ChEBI | CHEBI:37440 |
| EC No. | 633-254-1 |
| DTXSID | DTXSID30218974 |
Chemische & physikalische Eigenschaften
| XLogP | -0,9 |
|---|---|
| Polarare Oberfläche (TPSA) | 91,7 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 5 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 183 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117] |
| Schmelzpunkt | 124 - 126 °C124-126 °C(lit.) |
| Physical Description | Solid |
| Siedepunkt | 412.2±25.0 °C(Predicted) |
| Dichte | 1.405±0.06 g/cm3(Predicted) |
| Lagerbedingungen | −20°C |
| Löslichkeit | Acetonitrile (Slightly), DMSO (Slightly), Methanol (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 3.13±0.32(Predicted) |
| Farbe | White to Off-White |
| InChI | InChI=1S/C6H8O5/c7-4(3-6(10)11)1-2-5(8)9/h1-3H2,(H,8,9)(H,10,11) |
| InChIKey | RTGHRDFWYQHVFW-UHFFFAOYSA-N |
| SMILES | C(O)(=O)CC(=O)CCC(O)=O |
| LogP (Verteilungskoeffizient) | -0.688 (est) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 39 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) | 3 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
Anwendungen & Verwendung
Verwenden
3-Oxohexanedioic Acid is a degradation product of catechol in the presence of hydrogen peroxide; Also, it is derived from 3-Oxohexanedioic Acid Diethyl Ester (O856830), which is an intermediate used to prepare CMPF (C595000) which is a drug-binding inhibitor which is also a constituent of urine. CMPF can inhibit specific T4 binding in serum by increasing the free concentration of direct competitors.