5629-57-2

Basic information

• Product Name: 3-Butenoic acid, 4-phenyl-, ethyl ester
• CAS NO: 5629-57-2
• Molecular Formula: C12H14O2
• Molecular Weight: 190.242
• Mol File: 5629-57-2.mol

Chemical Properties

• CAS DataBase Reference: 3-Butenoic acid, 4-phenyl-, ethyl ester(CAS DataBase Reference)
• NIST Chemistry Reference: 3-Butenoic acid, 4-phenyl-, ethyl ester(5629-57-2)
• EPA Substance Registry System: 3-Butenoic acid, 4-phenyl-, ethyl ester(5629-57-2)

Safety Data

• Hazardous Substances Data: 5629-57-2(Hazardous Substances Data)

Upstream product

• 64-17-5 ethanol 
• 2243-53-0 styrylacetic acid 
• 201230-82-2 carbon monoxide 
• 86537-61-3 ethyl cinnamylcarbonate 
• 100-42-5 styrene 
• 105-36-2 ethyl bromoacetate 
• 75-03-6 ethyl iodide 
• 300-57-2 allylbenzene 
• 4114-31-2 ethylhydrazine carboxylate 
• 122-78-1 phenylacetaldehyde 
• 103-82-2 phenylacetic acid 
• 103-63-9 1-phenyl-2-bromoethane 
• 623-73-4 diazoacetic acid ethyl ester 
• 140-88-5 ethyl acrylate 

Downstream Products

• 5386-93-6 3-benzyl-2-cyano-glutaric acid diethyl ester 
• 40398-05-8 5-benzylcyclohexane-1,3-dione 
• 529-34-0 3,4-dihydronaphthalene-1(2H)-one 
• 1821-12-1 4-Phenylbutyric acid 
• 10031-93-3 ethyl 4-phenylbutyrate 
• 770-36-5 4-phenylbuta-3-en-1-ol 
• 6270-17-3 ethyl 3-benzoylpropanoate 
• 586952-07-0 4-hydroxy-4-phenyl-but-2-enoic acid ethyl ester 
• 32386-49-5 3-benzylpentanedioic acid 

Relevant articles and documents

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Borontribromide (BBr3) is a well-known demethylating agent. The current investigation was focused on a new application of borontribromide as a C-C bond forming agent in cyclic ketones. In this study, borontribromide mediated C-C bond formation reactions of tetralones, chromenone, thiochromenone and indanones were explored. A methoxy group containing ketones showed selective C-C bond formation reaction instead of demethylation of the methoxy group. MM2 steric energy calculations for the final products showed that the reaction favored the formation of exo- or endo-cyclic double bond containing products, depending upon their low MM2 steric energy in a specific frame structure, as observed in X-ray crystallography. A comprehensive crystallographic and pi-stacking analysis of product 10a demonstrated the formation of 10a as an enantiomeric mixture, and its centre of inversion was stabilized by a set of three unique pi-pi interactions.

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