HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,3-Dimethyl-2-oxobuttersure
TRIMETHYLPYRUVIC ACID · NSC-16648 · ca.60%aq.soln. · TriMethyl pyruvate · RARECHEM AL BO 2323 · tert-butylglyoxylicacid · Pyruvic acid, trimethyl- · Glyoxylic acid, tert-butyl-
Identifikatoren & physikalische Daten
| CAS No. | 815-17-8 |
|---|---|
| Summenformel | C6H10O3 |
| Durchschnittliche Molmasse | 130,14 g/mol |
| Monoisotopische Masse | 130,06299418 g/mol |
| SMILES | CC(C)(C)C(=O)C(=O)O |
| InChIKey | IAWVHZJZHDSEOC-UHFFFAOYSA-N |
| PubChem CID | 13150 |
| ChEMBL | CHEMBL3182620 |
| ChEBI | CHEBI:180663 |
| EC No. | 212-418-2 |
| DTXSID | DTXSID9027314 |
| Lokaler Name | 3,3-Dimethyl-2-oxobuttersure |
Chemische & physikalische Eigenschaften
| XLogP | 1,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 54,4 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 9 |
| Formalladung | 0 |
| Komplexität | 141 |
| Stoffklassen | Other Classes -> Organic Acids |
| Physical Description | Crystalline solid[MSDSonline] |
| Schmelzpunkt | 90.5°C |
| Siedepunkt | 80 °C / 15mmHg |
| Dichte | 1.06 |
| Brechungsindex | 1.4270-1.4320 |
| Flammpunkt | 13 °C |
| Lagerbedingungen | Inert atmosphere,Room Temperature |
| Löslichkeit | Soluble in water |
| Aggregatzustand | powder to lump to clear liquid |
| pKa (Säurekonstante) | 2.65±0.54(Predicted) |
| Farbe | White or Colorless to Almost white or Almost colorless |
| InChI | InChI=1S/C6H10O3/c1-6(2,3)4(7)5(8)9/h1-3H3,(H,8,9) |
| InChIKey | IAWVHZJZHDSEOC-UHFFFAOYSA-N |
| SMILES | C(O)(=O)C(=O)C(C)(C)C |
| CAS Datenbank | 815-17-8(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, 3,3-dimethyl-2-oxo-(815-17-8) |
| EPA chemische Informationen | 3,3-Dimethyl-2-oxobutyric acid (815-17-8) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 6% (3 of 50) of reports.DangerH314 (94%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]P260, P264, P280, P301+P330+P331, P302+P361+P354, P304+P340, P305+P354+P338, P316, P321, P363, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 50 reports by companies from 7 notifications to the ECHA C&L Inventory. |
|---|---|
| Regulatorische Informationen | Status: Cease Manufacture Update: 07-03-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/22695 |
| Gefahrenübersicht | A corrosive substance that can cause injury to the skin, eyes, and respiratory tractInhalation may cause chemical pneumonitis[MSDSonline] |
| Hazard Classes and Categories | Skin Corr. 1B (94%) |
| Unerwünschte Wirkungen | Dermatotoxin - Skin burns. |
| Wassergefährdungsklasse (WGK) | WGK 3 |
| TSCA-Inventar-Status | TSCA listed |
| UN-Transportnummer | 3261 |
| Zollcode | 2918300090 |
| R-Sätze (R) | 36/37/38-34 |
| Gefahrensymbole | C |
| Sicherheitshinweise (S) | 26-37/39-45-36/37/39 |
| Gefahrenklasse | 8Skin Corr. 1B |
| Verpackungsgruppe | III |
| Lagerklasse | 8A - Combustible corrosive hazardous materials |
| Gefahrstoffdaten | 815-17-8(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
3,3-Dimethyl-2-oxobutyric acid was used as an inhibitor in a study for tuberculosis,as it was analyzed for its binding affinity to pantothenate synthetase (PS), an essential metabolic enzyme in the pantothenate biosynthetic.