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CAS No.: | 3788-94-1 |
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Name: | Ethyl 2-(ethoxymethylene)acetoacetate |
Article Data: | 41 |
Molecular Structure: | |
Formula: | C9H14O4 |
Molecular Weight: | 186.208 |
Synonyms: | Acetoaceticacid, 2-(ethoxymethylene)-, ethyl ester (6CI,7CI,8CI);2-(Ethoxymethylene)acetoacetic acid ethyl ester;2-Acetyl-3-ethoxyacrylic acidethyl ester;2-Ethoxymethylene-3-oxobutanoic acid ethyl ester;2-[1-Ethoxymethylidene]-3-oxo-butyric acid ethyl ester;Ethyl(ethoxymethylene)acetoacetate;Ethyl 2-(ethoxymethylene)-3-oxobutyrate;Ethyl2-(ethoxymethylene)acetoacetate;Ethyl 2-acetyl-3-ethoxyacrylate;Ethyl2-ethoxymethylene-3-oxobutanoate;NSC 32775;Ethyl 2-(ethoxymethylene)acetoacetate; |
EINECS: | 223-259-3 |
Density: | 1.049 g/cm3 |
Boiling Point: | 268.8 °C at 760 mmHg |
Flash Point: | 113.7 °C |
PSA: | 52.60000 |
LogP: | 1.05890 |
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This chemical is called Ethyl 2-(ethoxymethylene)acetoacetate, and its CAS registry number is 3788-94-1. With the molecular formula of C9H14O4, its molecular weight is 186.21. Additionally, its product category is Organic Acids.
Other characteristics of the Ethyl 2-(ethoxymethylene)acetoacetate can be summarised as followings: (1)ACD/LogP: 0.55; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.55; (4)ACD/LogD (pH 7.4): 0.55; (5)ACD/BCF (pH 5.5): 1.54; (6)ACD/BCF (pH 7.4): 1.54; (7)ACD/KOC (pH 5.5): 47.48; (8)ACD/KOC (pH 7.4): 47.48; (9)#H bond acceptors: 4; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 6; (12)Polar Surface Area: 52.6 Å2; (13)Index of Refraction: 1.444; (14)Molar Refractivity: 47.19 cm3; (15)Molar Volume: 177.4 cm3; (16)Polarizability: 18.7×10-24cm3; (17)Surface Tension: 32.2 dyne/cm; (18)Density: 1.049 g/cm3; (19)Flash Point: 113.7 °C; (20)Enthalpy of Vaporization: 50.69 kJ/mol; (21)Boiling Point: 268.8 °C at 760 mmHg; (22)Vapour Pressure: 0.00755 mmHg at 25°C.
Production method of this chemical: The Ethyl 2-(ethoxymethylene)acetoacetate could be obtained by the reactants of acetoacetic acid ethyl ester and triethoxymethane. This reaction needs the solvent of acetic anhydride.
Uses of this chemical: The Ethyl 2-(ethoxymethylene)acetoacetate could react with malononitrile, and obtain the ethyl 4-amino-5-cyanosalicylate. This reaction needs the reagent of NaOEt, and the solvent of ethanol.
You can still convert the following datas into molecular structure:
1.SMILES: O=C(/C(=C\OCC)C(=O)OCC)C
2.InChI: InChI=1/C9H14O4/c1-4-12-6-8(7(3)10)9(11)13-5-2/h6H,4-5H2,1-3H3/b8-6+
3.InChIKey: FNASCUBBFNCFQO-SOFGYWHQBB