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Ethyl 2-isopropylacetoacetate

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Name

Ethyl 2-isopropylacetoacetate

EINECS 216-192-6
CAS No. 1522-46-9 Density 0.965 g/cm3
PSA 43.37000 LogP 1.41070
Solubility N/A Melting Point -20oC
Formula C9H16O3 Boiling Point 207.1 °C at 760 mmHg
Molecular Weight 172.224 Flash Point 78.9 °C
Transport Information N/A Appearance Clear, colorless liquid.
Safety 23-24/25 Risk Codes N/A
Molecular Structure Molecular Structure of 1522-46-9 (Ethyl 2-isopropylacetoacetate) Hazard Symbols N/A
Synonyms

Acetoaceticacid, 2-isopropyl-, ethyl ester (6CI,7CI,8CI);Isovaleric acid, a-acetyl-, Et ester (4CI);2-Acetyl-3-methylbutyric acid ethyl ester;2-Isopropyl-3-oxobutanoic acid ethylester;Ethyl 2-acetyl-3-methylbutanoate;Ethyl 2-isopropylacetoacetate;Ethyl a-isopropylacetoacetate;NSC18754;NSC 25315;NSC 54978;

Article Data 34

Ethyl 2-isopropylacetoacetate Specification

The cas register number of Ethyl 2-isopropylacetoacetate is 1522-46-9. It also can be called as Ethyl 2-acetyl-3-methylbutanoate and the IUPAC Name about this chemical is ethyl 2-acetyl-3-methylbutanoate. It belongs to the following product categories, such as C8 to C9, Carbonyl Compounds, Esters and so on. When using this chemical, please not breathe vapour and avoid contact with skin and eyes.

Physical properties about Ethyl 2-isopropylacetoacetate are: (1)ACD/LogP: 1.94; (2)ACD/LogD (pH 5.5): 1.94; (3)ACD/LogD (pH 7.4): 1.94; (4)ACD/BCF (pH 5.5): 17.62; (5)ACD/BCF (pH 7.4): 17.62; (6)ACD/KOC (pH 5.5): 271.38; (7)ACD/KOC (pH 7.4): 271.37; (8)#H bond acceptors: 3; (9)#Freely Rotating Bonds: 5; (10)Polar Surface Area: 43.37 Å2; (11)Index of Refraction: 1.423; (12)Molar Refractivity: 45.46 cm3; (13)Molar Volume: 178.4 cm3; (14)Polarizability: 18.02x10-24cm3; (15)Surface Tension: 29.1 dyne/cm; (16)Enthalpy of Vaporization: 44.34 kJ/mol; (17)Vapour Pressure: 0.229 mmHg at 25°C.

Preparation: this chemical can be prepared by acetoacetic acid ethyl ester and 2-bromo-propane. This reaction will need reagent potassium tert-pentylate.


Uses of Ethyl 2-isopropylacetoacetate: it can be used to produce 4-isopropyl-3-methyl-2H-isoxazol-5-one. This reaction will need reagent NH2OH * HCl, NaOAc and solvent ethanol, H2O. The yield is about 71%.

You can still convert the following datas into molecular structure:
(1)Canonical SMILES: CCOC(=O)C(C(C)C)C(=O)C
(2)InChI: InChI=1S/C9H16O3/c1-5-12-9(11)8(6(2)3)7(4)10/h6,8H,5H2,1-4H3
(3)InChIKey: DMIFFKCVURTPTG-UHFFFAOYSA-N

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