Ethyl 2-isopropylacetoacetate
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Ethyl 2-isopropylacetoacetate
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CAS No:
1522-46-9
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Formula:
C9H16O3
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Chemical Name:
Ethyl 2-isopropylacetoacetate
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Synonyms:
2-Isopropylacetoacetic acid ethyl ester;Acetoacetic acid, 2-isopropyl-, ethyl ester;Ethyl 2-acetyl-3-methylbutanoate;ETHYL-ALPHA-ISOPROPYLACETOACETATE;ETHYL A-ISOPROPYLACETOACETATE;ETHYL-ISO-PROPYLACETOACETATE;ETHYL 2-ISO-PROPYLACETOACETATE;2-Acetyl-3-methylbutyric acid ethyl ester
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CAS No:
Description
Ethyl 2-isopropylacetoacetate is a β-keto ester compound with an isopropyl substitution at the α-position between the two carbonyls. It is potentially useful as in synthetic applications as a precursor to α,α-disubstituted β-keto esters, and the α-Me and α-Et analogs have been used in the preparation of stereodefined α,α-disubstituted amino acids.
Ethyl 2-isopropylacetoacetate Basic Attributes
172.22
172.22
636360
216-192-6
241511|54978|25315|18754
TSCA listed
Clear Colorless
2918300090
Characteristics
43.37000
1.94
Clear, colorless liquid.
0.962 g/mL at 20 °C (lit.)
-20ºC
82-85 °C/12 mmHg (lit.)
78.9±18.5 °C
n20/D1.425
0.229mmHg at 25°C
12.28±0.46(Predicted)
2-8°C
Safety Information
3
23-24/25
|Warning|H227 (100%): Combustible liquid [Warning Flammable liquids]|P210, P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P370+P378, P403+P233, P403+P235, P405, and P501|The GHS information provided by 1 company from 1 notification to the ECHA C&L Inventory.
Ethyl 2-isopropylacetoacetate Use and Manufacturing
Ethyl 2-Isopropylacetoacetate is a reactant in the preparation of nonracemic arylhydroxymethylpyrrolidinylmethylphenyl thiazoleacetamides and cyclopentathiazolecarboxamides as conformationally restricted β3-adrenoceptor agonists as a potential treatment for overactive bladder.
Butanoic acid, 2-acetyl-3-methyl-, ethyl ester: INACTIVE
Computed Properties
Molecular Weight:172.22
XLogP3:1.7
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:5
Exact Mass:172.109944368
Monoisotopic Mass:172.109944368
Topological Polar Surface Area:43.4
Heavy Atom Count:12
Complexity:173
Undefined Atom Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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