Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester
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Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester
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CAS No:
3788-94-1
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Formula:
C9H14O4
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Chemical Name:
Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester
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Synonyms:
Butanoic acid,2-(ethoxymethylene)-3-oxo-,ethyl ester;Acetoacetic acid,2-(ethoxymethylene)-,ethyl ester;Ethyl 2-(ethoxymethylene)acetoacetate;Ethyl (ethoxymethylene)acetoacetate;2-(Ethoxymethylene)acetoacetic acid ethyl ester;Ethyl 2-ethoxymethylene-3-oxobutanoate;Ethyl 2-acetyl-3-ethoxyacrylate;Ethyl 2-(ethoxymethylene)-3-oxobutyrate;2-Acetyl-3-ethoxyacrylic acid ethyl ester;NSC 32775;2-Ethoxymethylene-3-oxobutanoic acid ethyl ester;2-[1-Ethoxymethylidene]-3-oxo-butyric acid ethyl ester;Ethyl 2-ethoxymethylidene-acetoacetate;Ethyl 2-(ethoxymethylidene)-3-oxobutanoate
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CAS No:
Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester Basic Attributes
186.21
186.21
223-259-3
2918990090
Safety Information
|Warning|H302 (50%): Harmful if swallowed [Warning Acute toxicity, oral]|P261, P264, P270, P271, P280, P301+P312, P302+P352, P304+P340, P305+P351+P338, P312, P321, P330, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 2 companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester Use and Manufacturing
2.22 Example 22 {prepared via Scheme 12)- 6-[(3-Cyclobutyl-2, 3, 4, 5-tetrahydro-lH-3-benzazepin-7-yl)methyl]-2-(3-methoxyazetidin-l- yl)-6, 7-dihydro-5H-pyrrolo[3, 4-d]pyrimidin-5-one . iStep a) Intermediate 25Ethyl 2-(ethoxymethylene)-3-oxobutanoate A solution of ethyl 3-oxobutanoate (20 g, 154 mmol), triethylorthoformate (51.1 ml, 307 mmol), and acetic anhydride (43.5 ml, 461 mmol) was heated at 130 °C for 5 h. The reaction was cooled to r.t. and concentrated under reduced pressure to remove triethyl orthoformate and acetic anhydride. The remainder of acetic anhydride and triethyl orthoformate was removed by distillation (30 mbar, 30-70 °C). Ethyl 2-(ethoxymethylene)-3-oxobutanoate was distilled off (6 mbar, 80 °C to 128 °C) to leave ethyl 2-(ethoxymethylene)-3-oxobutanoate as a viscous yellow oil (22.8 g, 80percent) NMR (400 MHz, CDC1Ethylacetoacetate (15.62 g, 0.12mol), triethylorthoformate (17.78 g, 0.12 mol), acetic anhydride (28.82 g, 0.24 mol) were mixed and heated at 130 oC for 12 hr with stirring. The product was distilled to obtain 11.4 g (79 percent) of black oil that was used directly in the next step.A mixture of ethyl acetoacetate (100 g, 0.77 mol), friethyi orthoformate ( 130 g, 0.92 mol), and acetic anhydride ( 150 g, 1 .5 mol) was heated ai 135 °C for 6 - 18 h in a round bottomed flask that was equipped with a distillation apparatus to collect the ethanol generated during the reaction. The reaction was cooled, concentrated and the residue was distilled under high vacuum to obtain the desired product (100 g, 70percent) as a pale yellow oil: ES MS m /z 181 [M + H]A mixture of compound 1 (10.41 g, 0.08 mol), triethyl orthoformate (14.23 g, 0.10 mol) and acetic anhydride (20.42 g, 0.20 mol) was heated at 130 °C for 4 h.
Intermediate of leucine A.
Computed Properties
Molecular Weight:186.20
XLogP3:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:6
Exact Mass:186.08920892
Monoisotopic Mass:186.08920892
Topological Polar Surface Area:52.6
Heavy Atom Count:13
Complexity:218
Undefined Bond Stereocenter Count:1
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Butanoic acid, 2-(ethoxymethylene)-3-oxo-, ethyl ester
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