Isopropylacetoacetat

Bezeichnung:Isopropylacetoacetat

CAS-Nr542-08-5

Englisch Name:Isopropyl acetoacetate

CBNumberCB1293982

SummenformelC7H12O3

Molgewicht144.17

MOL-Datei542-08-5.mol

Synonyma

Isopropylacetoacetat

Isopropylacetoacetat physikalisch-chemischer Eigenschaften

Schmelzpunkt	-27°C
Siedepunkt	95 °C52 hPa(lit.)
Dichte	0.989 g/mL at 20 °C(lit.)
Brechungsindex	n20/D 1.418
Flammpunkt	73°C
storage temp.	Storage temp. 2-8°C
Löslichkeit	Chloroform, Ethyl Acetate, Methanol, Toluene,
Aggregatzustand	Colourless Liquid
pka	11.67±0.46(Predicted)
Farbe	Colorless to Almost colorless
Wasserlöslichkeit	Slightly miscible with water.
Merck	14,5206
BRN	1757046
InChI	1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3
InChIKey	GVIIRWAJDFKJMJ-UHFFFAOYSA-N
SMILES	CC(C)OC(=O)CC(C)=O
LogP	1.060 (est)
CAS Datenbank	542-08-5(CAS DataBase Reference)
EPA chemische Informationen	Butanoic acid, 3-oxo-, 1-methylethyl ester (542-08-5)

Sicherheit

Kennzeichnung gefährlicher	Xi
R-Sätze:	38
S-Sätze:	26-36-24/25
WGK Germany	1
TSCA	TSCA listed
HS Code	29183000
Speicherklasse	10 - Combustible liquids
Hazard Classifications	Skin Irrit. 2

Gefahreninformationscode (GHS)

Isopropyl acetoacetate Chemische Eigenschaften,Einsatz,Produktion Methoden

R-Sätze Betriebsanweisung:
R38:Reizt die Haut.
S-Sätze Betriebsanweisung:
S26:Bei Berührung mit den Augen sofort gründlich mit Wasser abspülen und Arzt konsultieren.
S36:DE: Bei der Arbeit geeignete Schutzkleidung tragen.
Chemische Eigenschaften
Colourless Liquid
Verwenden
Isopropyl acetoacetate (IPAA) is used as intermediate for chemical synthesis. Product Data Sheet
Verwenden
Isopropyl acetoacetate is used as an intermediate for the manufacturing of agrochemicals and pharmaceutical products such as isradipine.
Application
Isopropyl acetoacetate can be used as a reactant to synthesize:
Isopropyl 2-acetyl-3-phenyl-2-propenoate via Knoevenagel reaction in the presence of Ti(O-i-Pr)4.
Substituted 1,4-dihydropyridines by reacting with cinnamaldehydes and primary amines.
5-Isopropoxycarbonyl-6-methyl-4-phenyl-3,4-dihydropyrimidin-2(1H)-thione via Biginelli reaction with benzaldehyde and thiourea.
Synthesis Reference(s)
The Journal of Organic Chemistry, 26, p. 225, 1961 DOI: 10.1021/jo01060a055
Synthese
In a 500 ml flask equipped with stirring, a thermometer and a reflux condenser tube, 150 g (2.5 mol) of isopropanol and 0.36 g of triethylamine were added, and 210 g (2.5 mol) of bis(vinylidene) ketone was added dropwise at room temperature, and the reaction temperature was controlled to be at 70 during the reaction process, and at the end of the dropwise addition, the temperature was controlled to be at 70 and kept warm for 6 hours to end the reaction. The crude ester was distilled under negative pressure to obtain the finished product isopropyl acetoacetate 343g, yield 95.2%, content 99.3%.

Isopropyl acetoacetate Upstream-Materialien And Downstream Produkte

Isopropylacetoacetat Anbieter Lieferant Produzent Hersteller Vertrieb Händler.

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