2-Oxovaleriansure
2-OXOVALERIC ACID · 2-KETOPENTANOIC ACID · Ketovalericacid · α-Oxovaleric acid · 2-KETOVALERIC ACID · 2-OXOPENTANOIC ACID · 2-OxovalericAcid>2-oxo-n-valeric acid · 2-KETO-N-VALERIC ACID
Identifikatoren & physikalische Daten
| CAS No. | 1821-02-9 |
|---|---|
| Summenformel | C5H8O3 |
| Durchschnittliche Molmasse | 116,11 g/mol |
| Monoisotopische Masse | 116,04734412 g/mol |
| SMILES | CCCC(=O)C(=O)O |
| InChIKey | KDVFRMMRZOCFLS-UHFFFAOYSA-N |
| PubChem CID | 74563 |
| ChEMBL | CHEMBL1162544 |
| ChEBI | CHEBI:33033 |
| EC No. | 217-340-2 |
| DTXSID | DTXSID3021647 |
| Lokaler Name | 2-Oxovaleriansure |
Chemische & physikalische Eigenschaften
| XLogP | 0,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 3 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 106 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106] |
| LogP (Verteilungskoeffizient) | 0.35 |
| Schmelzpunkt | 6.5 °C7-9 °C(lit.) |
| Physical Description | Liquid |
| Collision Cross Section | 131.64 Ų [M+Na]+ [CCS Type: DTMethod: stepped-field]130.8 Ų [M+Na]+ |
| Siedepunkt | 88-90 °C12 mm Hg(lit.) |
| Dichte | 1.110 g/mL at 20 °C(lit.) |
| Brechungsindex | n20/D 1.432 |
| Flammpunkt | 94°C |
| Lagerbedingungen | 2-8°C |
| Löslichkeit | DMSO: ≥ 250 mg/mL (2152.95 mM) |
| pKa (Säurekonstante) | 2.65±0.54(Predicted) |
| Aggregatzustand | Liquid |
| Farbe | Colorless to light yellow |
| BRN | 635884 |
| InChI | InChI=1S/C5H8O3/c1-2-3-4(6)5(7)8/h2-3H2,1H3,(H,7,8) |
| InChIKey | KDVFRMMRZOCFLS-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C(=O)CCC |
| CAS Datenbank | 1821-02-9(CAS DataBase Reference) |
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 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | 2-Oxo-N-valeric acid: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| F | 10-21 |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2918.30.9000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
2-Oxovaleric acid, also known as 2-oxovalerate or a-ketovalerate, belongs to the class of organic compounds known as short-chain keto acids and derivatives. These are keto acids with an alkyl chain the contains less than 6 carbon atoms. 2-Oxovaleric acid has been detected, but not quantified in, several different foods, such as anatidaes (Anatidae), chickens (Gallus gallus), domestic pigs (Sus scrofa domestica), and herbs and spices. This could make 2-oxovaleric acid a potential biomarker for the consumption of these foods. 2-Oxovaleric acid is a secondary metabolite. Secondary metabolites are metabolically or physiologically non-essential metabolites that may serve a role as defense or signalling molecules. In some cases they are simply molecules that arise from the incomplete metabolism of other secondary metabolites.
Verwenden
2-Oxovaleric Acid can be used as a carbon source for immobilized bacteria in micro-biosensors.