HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
2-Hydroxy-2-methylbuttersure
2-HYDROXY-2-METHYLBUTANOIC ACID · 2-HYDROXY-2-METHYL-N-BUTYRIC ACID · DK764 · 2-Hydroxy-2-methylbu · 2-hydroxy-2-methyl-butanoicaci · 2-HYDROXY-2-METHYLBUTYRIC ACID · 2-Methyl-2-hydroxybutanoic acid · 2-Ethyl-2-hydroxypropionic acid
Identifikatoren & physikalische Daten
| CAS No. | 3739-30-8 |
|---|---|
| Summenformel | C5H10O3 |
| Durchschnittliche Molmasse | 118,13 g/mol |
| Monoisotopische Masse | 118,06299418 g/mol |
| SMILES | CCC(C)(O)C(=O)O |
| InChIKey | MBIQENSCDNJOIY-UHFFFAOYSA-N |
| PubChem CID | 95433 |
| ChEBI | CHEBI:68454 |
| EC No. | 223-120-7 |
| DTXSID | DTXSID70863265 |
| Lokaler Name | 2-Hydroxy-2-methylbuttersure |
Chemische & physikalische Eigenschaften
| XLogP | 0,3 |
|---|---|
| Polarare Oberfläche (TPSA) | 57,5 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 99,8 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Hydroxy fatty acids [FA0105] |
| Schmelzpunkt | 74 °C73-75 °C (lit.) |
| Physical Description | Solid |
| Siedepunkt | 109 °C / 9mmHg |
| Dichte | 1.144±0.06 g/cm3(Predicted) |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in DMSOwithin almost transparency |
| Aggregatzustand | powder to crystal |
| pKa (Säurekonstante) | pK1:3.991 (18°C) |
| Farbe | White to Almost white |
| InChI | 1S/C5H10O3/c1-3-5(2,8)4(6)7/h8H,3H2,1-2H3,(H,6,7) |
| InChIKey | MBIQENSCDNJOIY-UHFFFAOYSA-N |
| SMILES | CCC(C)(O)C(O)=O |
| CAS Datenbank | 3739-30-8(CAS DataBase Reference) |
| NIST chemische Informationen | 2-Hydroxy-2-methylbutyric acid(3739-30-8) |
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 41 reports by companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid , 2-hydroxy-2-methyl-Butanoic acid, 2-hydroxy-2-methyl-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right. |
| Weitere Sicherheitsinformationen | Evaluation - Chemicals not considered for in depth evaluation - Not commercially active in Australia |
| Hazard Classes and Categories | Skin Irrit. 2 (100%) |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 2918199890 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-37/39 |
| Lagerklasse | 11 - Combustible Solids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Verwenden
2-Hydroxy-2-methylbutyric acid can be used as:A complexing agent in a new electrolytic system, applicable in the isotachophoretic lanthanide separation.An aldehyde surrogate to prepare pyrrolo[1,2-a]quinoxaline derivatives by reacting with 2-(1H-pyrrol-1-yl)aniline.A starting material to synthesize Cr(V) reagent named sodium bis(2-hydroxy-2-methylbutyrato)oxochromate(V) (Aldrich cat. no. ALD00006) applicable in the total synthesis of ()-taxuyunnanine D.