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2,2-Dimethylbuttersure
2,2-DIMETHYLBUTANOIC ACID · Dimebutic acid · NEOHEXANOIC ACID · DiMethylbutyric Aci · 2,2-Dimethylbutanoic · 2-Dimethylbutyricacid · 2,2-Dimethylbuttersαure · 2,2-two Methyl butyrate
Identifikatoren & physikalische Daten
| CAS No. | 595-37-9 |
|---|---|
| Summenformel | C6H12O2 |
| Durchschnittliche Molmasse | 116,16 g/mol |
| Monoisotopische Masse | 116,08372962 g/mol |
| SMILES | CCC(C)(C)C(=O)O |
| InChIKey | VUAXHMVRKOTJKP-UHFFFAOYSA-N |
| PubChem CID | 11684 |
| ChEMBL | CHEMBL286013 |
| ChEBI | CHEBI:38649 |
| EC No. | 209-865-0 |
| DTXSID | DTXSID0032811 |
| Lokaler Name | 2,2-Dimethylbuttersure |
Chemische & physikalische Eigenschaften
| XLogP | 1,5 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 8 |
| Formalladung | 0 |
| Komplexität | 94,7 |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Branched fatty acids [FA0102] |
| SpringerMaterials Properties | Density |
| LogP (Verteilungskoeffizient) | 1.9 |
| Dichte | 0.928 @25 °C0.928 g/mL at 25 °C (lit.) |
| Schmelzpunkt | -14°C |
| Siedepunkt | 94-96 °C/5 mmHg (lit.) |
| Brechungsindex | n20/D 1.4154(lit.) |
| Flammpunkt | 175 °F |
| Lagerbedingungen | Refrigerator |
| Löslichkeit | Chloroform (Sparingly), Methanol (Slightly) |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | pK1:5.03 (18°C) |
| Farbe | Clear colorless to pale yellow |
| Wichte | 0.928 |
| Decomposition | 176-178 ºC |
| BRN | 1720666 |
| InChI | 1S/C6H12O2/c1-4-6(2,3)5(7)8/h4H2,1-3H3,(H,7,8) |
| InChIKey | VUAXHMVRKOTJKP-UHFFFAOYSA-N |
| SMILES | CCC(C)(C)C(O)=O |
| LogP (Verteilungskoeffizient) | 1-2.3 at 20℃ and pH2.5-6.7 |
| CAS Datenbank | 595-37-9(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, 2,2-dimethyl-(595-37-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH315 (96.2%): 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 133 reports by companies from 10 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 17-05-2013 https://echa.europa.eu/registration-dossier/-/registered-dossier/5656 |
| Hazard Classes and Categories | Skin Irrit. 2 (96.2%) |
| Protective Action Criteria (PAC) | 12 [mg/m3]130 [mg/m3]790 [mg/m3] |
| Wassergefährdungsklasse (WGK) | 3 |
| Zollcode | 29156000 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36/37-36 |
| Lagerklasse | 10 - Combustible liquids |
| Gefahrenklasse | Eye Irrit. 2Skin Irrit. 2STOT SE 3 |
Anwendungen & Verwendung
Beschreibung
2,2-Dimethylbutyric acid is the intermediate of crucial importance in producing cardiovascular drugs, such as Simvastatin and agricultural chemicals, miticide spiral shell mite ester. It can also be used for rubber, dyestuff, etc. industries simultaneously. All 2,2-Dimethylbutyric acid production processes are that primary isoamyl alcohol and formic acid react under sulfuric acid catalysis. This technique's shortcoming is to produce a large amount of Waste Sulfuric Acids.
Verwenden
2,2-Dimethylbutyrate (DMB) is a potential treatment for thalassemia and hemoglobinopathies.