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3-(Tert-butoxy)-3-oxopropanoic acid
3-(tert-Butoxy)-3-oxopropanoic acid · TERT-BUTYL MALONATE · MONO-TERT-BUTYL MALONATE · Propanedioic acid, 1-(1,1-diMethylethyl) ester · tert-Butyl hydrogen malonate · Monobutyl malonate · 3-tert-Butoxy-3-oxop · Mono-tert-butylMalonate>3-tert-Butoxy-3-oxopropanoic
Identifikatoren & physikalische Daten
| CAS No. | 40052-13-9 |
|---|---|
| Summenformel | C7H12O4 |
| Durchschnittliche Molmasse | 160,17 g/mol |
| Monoisotopische Masse | 160,07355886 g/mol |
| SMILES | CC(C)(C)OC(=O)CC(=O)O |
| InChIKey | NGGGZUAEOKRHMA-UHFFFAOYSA-N |
| PubChem CID | 545853 |
| EC No. | 628-204-0 |
| DTXSID | DTXSID10338003 |
Chemische & physikalische Eigenschaften
| XLogP | 0,8 |
|---|---|
| Polarare Oberfläche (TPSA) | 63,6 |
| H-Brücken-Donoren | 1 |
| H-Brücken-Akzeptoren | 4 |
| Frei drehbare Bindungen | 4 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 166 |
| Schmelzpunkt | 19-20 °C (lit.) |
| Siedepunkt | 90 °C/2 mmHg (lit.) |
| Dichte | 1.04 g/mL at 25 °C (lit.) |
| Brechungsindex | n20/D 1.426(lit.) |
| Flammpunkt | 195 °F |
| Lagerbedingungen | Sealed in dry,Room Temperature |
| Löslichkeit | Soluble in ethanol. |
| Aggregatzustand | Liquid |
| pKa (Säurekonstante) | 2.92±0.32(Predicted) |
| Farbe | Clear colorless |
| BRN | 1765457 |
| InChI | InChI=1S/C7H12O4/c1-7(2,3)11-6(10)4-5(8)9/h4H2,1-3H3,(H,8,9) |
| InChIKey | NGGGZUAEOKRHMA-UHFFFAOYSA-N |
| SMILES | C(OC(C)(C)C)(=O)CC(O)=O |
| CAS Datenbank | 40052-13-9(CAS DataBase Reference) |
Sicherheit & Vorschriften
| GHS-Einstufung | DangerH314 (82.7%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]H315 (17.3%): Causes skin irritation [Warning Skin corrosion/irritation]H319 (15.4%): Causes serious eye irritation [Warning Serious eye damage/eye irritation]H330 (82.7%): Fatal if inhaled [Danger Acute toxicity, inhalation]H335 (15.4%): May cause respiratory irritation [Warning Specific target organ toxicity, single exposureRespiratory tract irritation]P260, P261, P264, P264+P265, P271, P280, P284, P301+P330+P331, P302+P352, P302+P361+P354, P304+P340, P305+P351+P338, P305+P354+P338, P316, P319, P320, P321, P332+P317, P337+P317, P362+P364, P363, P403+P233, P405, and P501 (click each P-code to see the statement)Aggregated GHS information provided per 52 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.Information may vary between notifications depending on impurities, additives, and other factors. The percentage value in parenthesis indicates the notified classification ratio from companies that provide hazard codes. Only hazard codes with percentage values above 10% are shown. For more detailed information, please visit ECHA C&L website. |
|---|---|
| Regulatorische Informationen | Status: Active Update: 03-04-2018 https://echa.europa.eu/registration-dossier/-/registered-dossier/23773 |
| Hazard Classes and Categories | Skin Corr. 1B (82.7%)Skin Irrit. 2 (17.3%)Eye Irrit. 2 (15.4%)Acute Tox. 2 (82.7%)STOT SE 3 (15.4%) |
| Wassergefährdungsklasse (WGK) | 3 |
| UN-Transportnummer | UN 2922 8/PG 3 |
| Zollcode | 29171900 |
| R-Sätze (R) | 26-34 |
| Gefahrensymbole | T |
| Sicherheitshinweise (S) | 26-27-36/37/39-45 |
| Gefahrenklasse | 8, 6.1 |
Anwendungen & Verwendung
Verwenden
tert-Butyl hydrogen malonate may be used in the preparation of dendritic precursor to asymmetric methanofullerenes, hapten-3,6-(O,S-dimethylthiophosphoramido)-6-oxohexanoic acid, hapten-4,3-(O,S-dimethylthiophosphoramido)-3-oxopropanoic acid.