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3-Hydroxy-2,2-dimethylpropionaldehyd
2,2-Dimethyl-3-hydroxypropionaldehyde · HYDROXYPIVALDEHYDE · pentaaldol · 3-Hydroxypivalaldehyde · Propanal, 3-hydroxy-2,2-dimethyl- · pentaldol · hydroxypivalaldehyde · Mainlydiscontinueddimer
Identifikatoren & physikalische Daten
| CAS No. | 31091-91-5 |
|---|---|
| Summenformel | C5H10O2 |
| Durchschnittliche Molmasse | 102,13 g/mol |
| Monoisotopische Masse | 102,06807956 g/mol |
| SMILES | CC(C)(C=O)CO |
| InChIKey | JJMOMMLADQPZNY-UHFFFAOYSA-N |
| PubChem CID | 11699 |
| EC No. | 209-895-4 |
| DTXSID | DTXSID9027231 |
| Lokaler Name | 3-Hydroxy-2,2-dimethylpropionaldehyd |
Chemische & physikalische Eigenschaften
| XLogP | -0,1 |
|---|---|
| Polarare Oberfläche (TPSA) | 37,3 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 2 |
| Frei drehbare Bindungen | 2 |
| Schwere Atome | 7 |
| Formalladung | 0 |
| Komplexität | 66,5 |
| Stoffklassen | Other Classes -> Aldehydes |
| Physical Description | Liquidmp = 30-33 deg C[MSDSonline] |
| Schmelzpunkt | 30-33 °C |
| Siedepunkt | 131.45°C (rough estimate) |
| Dichte | 0.9571 (rough estimate) |
| Brechungsindex | 1.5000 (estimate) |
| Lagerbedingungen | Inert atmosphere,Store in freezer, under -20°C |
| Löslichkeit | Chloroform (Slightly), DMSO, Methanol (Slightly), Water (Slightly) |
| Aggregatzustand | Solid |
| pKa (Säurekonstante) | 14.25±0.10(Predicted) |
| Farbe | White to Off-White |
| InChI | InChI=1S/C5H10O2/c1-5(2,3-6)4-7/h3,7H,4H2,1-2H3 |
| InChIKey | JJMOMMLADQPZNY-UHFFFAOYSA-N |
| SMILES | C(=O)C(C)(C)CO |
| NIST chemische Informationen | 2,2-Dimethyl-3-hydroxypropionaldehyde(597-31-9) |
| EPA chemische Informationen | Propanal, 3-hydroxy-2,2-dimethyl- (597-31-9) |
Sicherheit & Vorschriften
| GHS-Einstufung | WarningH319 (97.7%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]P264+P265, P280, P305+P351+P338, and P337+P317 (click each P-code to see the statement)Aggregated GHS information provided per 43 reports by companies from 5 notifications to the ECHA C&L Inventory. |
|---|---|
| Gefahrenübersicht | Causes general anesthesia in lethal-dose studies of rats (oral and intraperitoneal routes)[RTECS] An eye irritant[MSDSonline] |
| Hazard Classes and Categories | Eye Irrit. 2A (97.7%) |
| Unerwünschte Wirkungen | Neurotoxin - Other CNS neurotoxin |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2912490090 |
| Gefahrstoffdaten | 597-31-9(Hazardous Substances Data) |
Anwendungen & Verwendung
Verwenden
3-Hydroxy-2,2-dimethylpropanal is used to prepare 4,1-benzoxazepines as squalene synthase inhibitors and their inhibition of cholesterol synthesis. It is also used to prepare chiral cyanohydrins.