HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3-Methyl-2-oxobuttersure
2-Ketoisovaleric acid · 2-oxoisovaleric acid · a-Ketoisovaleric acid · 2-Oxo-3-methylbutanoic acid · α-Keto-Valine · alpha-ketoisovalerate · α-Ketoisovaleric acid · Talabostat Impurity 34
Identifikatoren & physikalische Daten
| CAS No. | 759-05-7 |
|---|---|
| Summenformel | C5H8O3 |
| Durchschnittliche Molmasse | 116,11 g/mol |
| Monoisotopische Masse | 116,04734411 g/mol |
| SMILES | CC(C)C(=O)C(=O)O |
| InChIKey | QHKABHOOEWYVLI-UHFFFAOYSA-N |
| PubChem CID | 49 |
| ChEMBL | CHEMBL146554 |
| ChEBI | CHEBI:16530 |
| EC No. | 212-065-4 |
| DTXSID | DTXSID6061078 |
| Lokaler Name | 3-Methyl-2-oxobuttersure |
Chemische & physikalische Eigenschaften
| XLogP | 0,7 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 115 |
| Dichte | 1.115-1.1200.9968 |
| Löslichkeit | Soluble in waterSoluble (in ethanol)Benzene (Slightly), Chloroform, Methanol (Slightly)400.6g/L(20 ºC) |
| Siedepunkt | 170.5251 °C170.5℃ |
| Schmelzpunkt | 31.531.5 °C31.5℃ |
| Brechungsindex | 1.436-1.4461.3850 |
| Physical Description | SolidPale yellow liquidfruity aroma |
| FEMA | 3869 | 3-METHYL-2-OXOBUTANOIC ACID |
| Lagerbedingungen | 2-8°C |
| pKa (Säurekonstante) | 2.57±0.54(Predicted) |
| Aggregatzustand | Oil |
| Farbe | Colourless |
| Geruch | fruity |
| Geruchsart | fruity |
| JECFA Number | 631 |
| LogP (Verteilungskoeffizient) | -0.36 |
| CAS Datenbank | 759-05-7 |
| EPA chemische Informationen | 2-Ketoisovaleric acid (759-05-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH302 (33.3%): Harmful if swallowed [Warning Acute toxicity, oral]H314 (66.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H318 (33.3%): Causes serious eye damage [Danger Serious eye damage/eye irritation]P260, P264, P264+P265, P270, P280, P301+P317, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P317, P321, P330, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 3 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Butanoic acid, 3-methyl-2-oxo-: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Acute Tox. 4 (33.3%)Skin Corr. 1B (66.7%)Eye Dam. 1 (33.3%) |
| Gesundheitliche Auswirkungen | Chronically high levels of alpha-ketoisovaleric acid are associated with Maple Syrup Urine Disease. |
| Carcinogen Classification | No indication of carcinogenicity to humans (not listed by IARC). |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2918300090 |
Anwendungen & Verwendung
Occurrence
Reported found in banana, bread, blue and provolone cheeses, asparagus, beer and cocoa