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Isobutylacetoacetat
BUTANOIC ACID, 3-OXO-, 2-METHYLPROPYL ESTER · ACIB · ISOBUTYL ACETOACETATE · Isobutyl 3-oxobutanoate · Isobutyl Acetoacetate >Isobutyl acetoacetate(IBAA) · 2-Methylpropyl acetoacetate · ACETOACETIC ACID ISOBUTYL ESTER · Isobutyl acetoacetate USP/EP/BP
Identifikatoren & physikalische Daten
| CAS No. | 7779-75-1 |
|---|---|
| Summenformel | C8H14O3 |
| Durchschnittliche Molmasse | 158,19 g/mol |
| Monoisotopische Masse | 158,09429431 g/mol |
| SMILES | CC(=O)CC(=O)OCC(C)C |
| InChIKey | ZYXNLVMBIHVDRH-UHFFFAOYSA-N |
| PubChem CID | 522677 |
| ChEBI | CHEBI:173674 |
| EC No. | 231-937-5 |
| DTXSID | DTXSID3064805 |
| Lokaler Name | Isobutylacetoacetat |
Chemische & physikalische Eigenschaften
| XLogP | 1,2 |
|---|---|
| Polarare Oberfläche (TPSA) | 43,4 |
| H-Brücken-Donoren | 0 |
| H-Brücken-Akzeptoren | 3 |
| Frei drehbare Bindungen | 5 |
| Schwere Atome | 11 |
| Formalladung | 0 |
| Komplexität | 149 |
| Lebensmittelzusatzstoffe | FLAVORING AGENT OR ADJUVANT -> FDA Substance added to food |
| Dichte | 0.970.98 g/mL at 25 °C (lit.) |
| Aromastoffe | EU Flavoring substances |
| Löslichkeit | insoluble in watersoluble in alcohol and oil(in ethanol) |
| Siedepunkt | 196.00 °C. @ 760.00 mm Hg196 °C84.5 °C (11 mm Hg)100 °C/22 mmHg (lit.) |
| Brechungsindex | 1.422-1.432n20/D 1.424(lit.) |
| Physical Description | colourless liquidfruity tastesweet, fruity odour of brandy |
| Schmelzpunkt | 177-179 °C(Solv: ethyl ether (60-29-7)) |
| FEMA | 2177 | ISOBUTYL ACETOACETATE |
| Flammpunkt | 173 °F |
| Lagerbedingungen | Sealed in dry,Store in freezer, under -20°C |
| Aggregatzustand | liquid |
| pKa (Säurekonstante) | 10+-.0.46(Predicted) |
| Farbe | clear |
| Geruch | at 10.00 % in dipropylene glycol. sweet wine brandy fruity |
| Geruchsart | fruity |
| JECFA Number | 597 |
| BRN | 1761405 |
| InChI | 1S/C8H14O3/c1-6(2)5-11-8(10)4-7(3)9/h6H,4-5H2,1-3H3 |
| InChIKey | ZYXNLVMBIHVDRH-UHFFFAOYSA-N |
| SMILES | CC(C)COC(=O)CC(C)=O || CC(C)COC(=O)CC(C)=O |
| LogP (Verteilungskoeffizient) | 1.60 |
| CAS Datenbank | 7779-75-1(CAS DataBase Reference) |
| NIST chemische Informationen | Butanoic acid, 3-oxo-, 2-methylpropyl ester(7779-75-1) |
| EPA chemische Informationen | Butanoic acid, 3-oxo-, 2-methylpropyl ester (7779-75-1) |
Sicherheit & Vorschriften
| GHS-Einstufung | This chemical does not meet GHS hazard criteria for 85.7% (12 of 14) of all reports.WarningH315 (14.3%): Causes skin irritation [Warning Skin corrosion/irritation]P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)Aggregated GHS information provided per 14 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies. |
|---|---|
| Regulatorische Informationen | Chemical: Butanoic acid, 3-oxo-, 2-methylpropyl esterButanoic acid, 3-oxo-, 2-methylpropyl ester: Does not have an individual approval but may be used under an appropriate group standard |
| Hazard Classes and Categories | Skin Irrit. 2 (14.3%) |
| Wassergefährdungsklasse (WGK) | 3 |
| TSCA-Inventar-Status | TSCA listed |
| Zollcode | 2918.30.9000 |
| Lagerklasse | 10 - Combustible liquids |
Anwendungen & Verwendung
Beschreibung
Isobutyl acetoacetate has a sweet, winey, brandy-like odor and a sweet and slightly fruity flavor. May be prepared from isobutyl acetate by heating in the presence of sodium isobutylate.
Verwenden
Isobutyl acetoacetate is used as intermediate for the production of pharmaceuticals (e.g. Nisoldipine). Product Data Sheet
Herstellung & Synthese
synthetische
From isobutyl acetate by heating in the presence of sodium isobutylate. Or by Claisen condensation of iso-ButyI acetate with Ethylacetate, using Sodium ethoxide catalyst.