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5-Oxohexansaeure
5-OXOHEXANOIC ACID · 4-ACETYLBUTYRIC ACID · 5-Oxohexanoate · Glurate · Ketohexanoicacid · 5-oxo-hexanoicaci · 5-Ketocaproic acid · RARECHEM AL BO 0242
Identifikatoren & physikalische Daten
| CAS No. | 3128-06-1 |
|---|---|
| Summenformel | C6H10O3 |
| Durchschnittliche Molmasse | 130,14 g/mol |
| Monoisotopische Masse | 130,06299418 g/mol |
| SMILES | CC(=O)CCCC(=O)O |
| InChIKey | MGTZCLMLSSAXLD-UHFFFAOYSA-N |
| PubChem CID | 18407 |
| ChEBI | CHEBI:15888 |
| EC No. | 221-511-7 |
| DTXSID | DTXSID9062855 |
| Lokaler Name | 5-Oxohexansaeure |
Chemische & physikalische Eigenschaften
| XLogP | -0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 117 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106] |
| SpringerMaterials Properties | Optical coefficient |
| Schmelzpunkt | 13-14 °C(lit.) |
| Siedepunkt | 274-275 °C(lit.) |
| Dichte | 1.09 g/mL at 25 °C(lit.) |
| Brechungsindex | n20/D 1.4451(lit.) |
| Flammpunkt | >230 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)Slightly soluble in water, chloroform and methanol. |
| Aggregatzustand | Off-White Semi-Solid |
| pKa (Säurekonstante) | 4.63±0.10(Predicted) |
| Farbe | Colorless to Red to Green |
| BRN | 385840 |
| InChI | 1S/C6H10O3/c1-5(7)3-2-4-6(8)9/h2-4H2,1H3,(H,8,9) |
| InChIKey | MGTZCLMLSSAXLD-UHFFFAOYSA-N |
| SMILES | CC(=O)CCCC(O)=O |
| CAS Datenbank | 3128-06-1(CAS DataBase Reference) |
| NIST chemische Informationen | 4-Acetylbutyric acid(3128-06-1) |
| EPA chemische Informationen | Hexanoic acid, 5-oxo- (3128-06-1) |
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 6 reports by companies from 3 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 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29183000 |
| R-Sätze (R) | 36/38 |
| Sicherheitshinweise (S) | 26-36-24/25 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Verwenden
4-Acetylbutyric acid is used in the synthesis of selective indomethacin analogues for AKR1C3 inhibition in the treatment of castrate-resistant prostate cancer. It is also used to prepare PARP inhibitors for the treatment of cancer.
Verwenden
4-Acetylbutyric acid may be used in the preparation of the following compounds:5-hydroxyhexanoic acid6-methyl1-3,4-dihydro-pyran-2-one, precursor for 5-acetyl-tetrahydro-2-(3H)-furanonesubstituted N-aminolactams(±)-5-methyl-δ-valerolactoneCrystal Structure of T.th. HB8 O-acetylserine sulfhydrylase Complexed with 4-Acetylbutyric acid