HuagongsheHuagongshe Chemie-Druckbericht · Nur für Forschungszwecke
3,3-Dimethylglutarsure
NSC 14987 · NSC 49114 · 3,3-Dimethylglutaric · 3,3-dimethylglutarate · 3,3-DIMETHYLPENTANEDIO · 3,3-dimethylglutaricaci · 3,3-DIMETHYLGLUTARIC ACID · b,b-Dimethylglutaric acid
Identifikatoren & physikalische Daten
| CAS No. | 4839-46-7 |
|---|---|
| Summenformel | C7H12O4 |
| Durchschnittliche Molmasse | 160,17 g/mol |
| Monoisotopische Masse | 160,07355886 g/mol |
| SMILES | CC(C)(CC(=O)O)CC(=O)O |
| InChIKey | DUHQIGLHYXLKAE-UHFFFAOYSA-N |
| PubChem CID | 20984 |
| ChEMBL | CHEMBL1605317 |
| ChEBI | CHEBI:68502 |
| EC No. | 225-425-0 |
| DTXSID | DTXSID9063617 |
| Lokaler Name | 3,3-Dimethylglutarsure |
Chemische & physikalische Eigenschaften
| XLogP | 0,4 |
|---|---|
| Polarare Oberfläche (TPSA) | 74,6 |
| H-Brücken-Donoren | 2 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 153 |
| Stoffklassen | Other Classes -> Organic Acids |
| Lipide | Fatty Acyls [FA] -> Fatty Acids and Conjugates [FA01] -> Dicarboxylic acids [FA0117] |
| Schmelzpunkt | 103.5 °C100-102 °C (lit.) |
| Physical Description | White crystalline powder[Alfa Aesar MSDS]Solid |
| Siedepunkt | 290 °C |
| Dichte | 1,42 g/cm3 |
| Brechungsindex | 1.4336 (estimate) |
| Flammpunkt | 89-90°C/2mm |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Chloroform (Slightly), Methanol (Slightly)soluble |
| Aggregatzustand | Fine Crystalline Powder |
| pKa (Säurekonstante) | pK1:3.70pK2:6.34 (25°C) |
| Farbe | White to beige |
| BRN | 1765439 |
| InChI | 1S/C7H12O4/c1-7(2,3-5(8)9)4-6(10)11/h3-4H2,1-2H3,(H,8,9)(H,10,11) |
| InChIKey | DUHQIGLHYXLKAE-UHFFFAOYSA-N |
| SMILES | CC(C)(CC(O)=O)CC(O)=O |
| CAS Datenbank | 4839-46-7(CAS DataBase Reference) |
| NIST chemische Informationen | 3,3-Dimethylglutaric acid(4839-46-7) |
| EPA chemische Informationen | Pentanedioic acid, 3,3-dimethyl- (4839-46-7) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 4.2% (2 of 48) of reports.WarningH315 (95.8%): 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 48 reports by companies from 6 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Pentanedioic acid, 3,3-dimethyl-Status: Active Update: 20-10-2021 https://echa.europa.eu/registration-dossier/-/registered-dossier/32973Pentanedioic acid, 3,3-dimethyl-: 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 | A skin and strong eye irritant[Alfa Aesar MSDS] See Glutaric acid. |
| Hazard Classes and Categories | Skin Irrit. 2 (95.8%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 29171990 |
| R-Sätze (R) | 36/37/38 |
| Gefahrensymbole | Xi |
| Sicherheitshinweise (S) | 26-36 |
| Lagerklasse | 11 - Combustible Solids |
Anwendungen & Verwendung
Verwenden
3,3-Dimethylglutaric acid can be used as reactant involved in: Cyclodehydration of diols; Synthesis of conjugates of betulin derivatives used as anti-HIV agents; Preparation of dimeric peptide antagonists of IgG-FcRn interaction; Microwave-assisted protection of glutaraldehyde; Synthesis of glycyrrhetinic acid derivatives for proteasome inhibition; Catalytic, asymmetric transannular aldolizations.