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2-Oxobuttersure
2-KETOBUTYRIC ACID · 2-OXOBUTANOIC ACID · FEMA 3723 · Oxobutyrate · 2-KETOBUTYRATE · α-Ketobutyric Acid · 2-Ketobutanoic acid · Butyric acid, 2-oxo-
Identifikatoren & physikalische Daten
| CAS No. | 600-18-0 |
|---|---|
| Summenformel | C4H6O3 |
| Durchschnittliche Molmasse | 102,09 g/mol |
| Monoisotopische Masse | 102,03169405 g/mol |
| SMILES | CCC(=O)C(=O)O |
| InChIKey | TYEYBOSBBBHJIV-UHFFFAOYSA-N |
| PubChem CID | 58 |
| ChEMBL | CHEMBL171246 |
| ChEBI | CHEBI:30831 |
| EC No. | 209-986-9 |
| DTXSID | DTXSID9060524 |
| Lokaler Name | 2-Oxobuttersure |
Chemische & physikalische Eigenschaften
| XLogP | 0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 95,1 |
| Stoffklassen | Biological Agents -> Amino Acids and Derivatives |
| Arzneimittel | Pharmaceuticals -> Listed in ZINC15 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Oxo fatty acids [FA0106] |
| Lebensmittelzusatzstoffe | FLAVOR ENHANCER, FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 1.200 (d20/4)1.2000 |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | 119 mg/mLsoluble in water and alcohol(in ethanol)H2O: soluble0.1g/mL, clear |
| Siedepunkt | 80-82 °C (16 mm Hg)84 °C20 mm Hg(lit.) |
| Schmelzpunkt | 33 °C30-34 °C(lit.) |
| Physical Description | Colorless hygroscopic pastemp = 32-34 deg C[Acros Organics MSDS]Solid |
| Brechungsindex | 1.3972 (estimate) |
| FEMA | 3723 | 2-OXOBUTYRIC ACID |
| Flammpunkt | 179 °F |
| Lagerbedingungen | Store at +2°C to +8°C. |
| pKa (Säurekonstante) | 2.5(at 25℃) |
| Aggregatzustand | liquid |
| Wichte | 1.3972 (20/4℃) |
| Farbe | White to Almost white |
| Geruch | at 1.00 % in propylene glycol. sweet brown caramel creamy lactonic |
| pH | 3.11(1 mM solution)2.38(10 mM solution)1.79(100 mM solution) |
| Geruchsart | caramellic |
| Biologische Quelle | synthetic |
| JECFA Number | 589 |
| BRN | 1700514 |
| Hauptanwendungen | cleaning productscosmeticsfood and beveragespersonal care |
| InChI | 1S/C4H6O3/c1-2-3(5)4(6)7/h2H2,1H3,(H,6,7) |
| InChIKey | TYEYBOSBBBHJIV-UHFFFAOYSA-N |
| SMILES | CCC(C(O)=O)=O |
| LogP (Verteilungskoeffizient) | -0.75 |
| CAS Datenbank | 600-18-0(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, 2-oxo-(600-18-0) |
| EPA chemische Informationen | 2-Oxobutyric acid (600-18-0) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (99.8%): 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 1442 reports by companies from 7 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 2-oxo-2-Oxobutyric acid: Does not have an individual approval but may be used under an appropriate group standard |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals that are unlikely to require further regulation to manage risks to environment |
| Gefahrenübersicht | Safe when used as a flavoring agent in food[JECFA] An irritantMay cause CNS depression[Acros Organics MSDS] |
| Hazard Classes and Categories | Skin Irrit. 2 (99.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 1759 |
| Zollcode | 29183000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37/39-36 |
| Gefahrenklasse | 8Eye Dam. 1Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
Anwendungen & Verwendung
Occurrence
Reported found in beer and black tea.
Verwenden
2-Oxobutyric acid (α-ketobutyric acid) may be used as an analytical reference standard for the determination of the analyte in K562 cells by high-performance liquid chromatography with fluorescence detection and in drinking water at low microgram per liter concentrations by ion chromatography technique.