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Sigma-Aldrich

Isopropyl acetoacetate

Arxada quality, ≥99.0% (GC)

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About This Item

Linear Formula:
CH3COCH2COOCH(CH3)2
CAS Number:
542-08-5
Molecular Weight:
144.17
Beilstein:
1757046
EC Number:
208-798-4
MDL number:
MFCD00043933
UNSPSC Code:
12352100
PubChem Substance ID:
329761217
NACRES:
NA.22

Quality Level

200

Assay

≥99.0% (GC)

form

liquid

quality

Arxada quality

manufacturer/tradename

Arxada AG

impurities

≤0.10% acid (as acetic acid)
≤0.10% water
≤0.5% ethyl acetoacetate

bp

95 °C/52 hPa (lit.)

density

0.989 g/mL at 20 °C (lit.)

SMILES string

CC(C)OC(=O)CC(C)=O

InChI

1S/C7H12O3/c1-5(2)10-7(9)4-6(3)8/h5H,4H2,1-3H3

InChI key

GVIIRWAJDFKJMJ-UHFFFAOYSA-N

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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.

Pictograms

Exclamation mark
GHS07

Signal Word

Warning

Hazard Statements

H315

Hazard Classifications

Skin Irrit. 2

WGK

WGK 1

Flash Point(F)

159.8 °F

Flash Point(C)

71 °C

Personal Protective Equipment

dust mask type N95 (US), Eyeshields, Gloves

Certificates of Analysis (COA)

Search for Certificates of Analysis (COA) by entering the products Lot/Batch Number. Lot and Batch Numbers can be found on a product’s label following the words ‘Lot’ or ‘Batch’.

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Novel Knoevenagel-type reaction via titanium enolate derived from Ti(Oi-Pr)4 and diketene
Hayashi M, et al.
Tetrahedron, 60(32), 6777-6783 (2004)
Organocatalytic asymmetric three-component cyclization of cinnamaldehydes and primary amines with 1, 3-dicarbonyl compounds: straightforward access to enantiomerically enriched dihydropyridines
Jiang J, et al.
Angewandte Chemie (International Edition in English), 47(13), 2458-2462 (2008)
Synthesis and biological evaluation of novel isopropyl 2-thiazolopyrimidine-6-carboxylate derivatives
Kotaiah Y, et al.
J. Korean Chem. Soc., 56(1), 68-73 (2012)
M M V Ramana et al.
Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy, 152, 165-171 (2015-07-25)
In the present work, isopropyl-6-amino-4-(3,5-bis(trifluoromethyl)phenyl)-5-cyano-2-methyl-4H-pyran-3-carboxylate (4H-pyran analog) has been synthesized by a three component reaction catalyzed by CsOH/γ-Al2O3 and characterized. The interaction of 4H-pyran analog with herring sperm DNA (hs DNA) under physiological conditions (phosphate buffer of pH 7.2) was

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