2-Butenoic acid, 3-phenylpropyl ester

Base Information

• Chemical Name: 2-Butenoic acid, 3-phenylpropyl ester
• CAS No.: 6624-56-2
• Molecular Formula: C13H16O2
• Molecular Weight: 204.269
• European Community (EC) Number: 272-979-4
• NSC Number: 53801
• UNII: K3872TTU5P
• DSSTox Substance ID: DTXSID4071849
• Nikkaji Number: J155.186H
• Wikidata: Q76304934

Synonyms:2-Butenoic acid, 3-phenylpropyl ester;3-Phenylpropyl crotonate;68922-07-6;3-Phenylpropyl 2-butenoate;K3872TTU5P;PHENYL-3-PROPYL-CROTONATE;3-phenylpropyl (E)-but-2-enoate;3-Phenylpropyl (2E)-2-butenoate;UNII-K3872TTU5P;2-Butenoic acid, 3-phenylpropyl ester, (2E)-;EINECS 272-979-4;NSC-53801;AI3-06192;6624-56-2;DTXSID4071849;NSC53801;NSC 53801;2-Butenoic acid 3-phenylpropyl ester

Chemical Property of 2-Butenoic acid, 3-phenylpropyl ester

Chemical Property:

• XLogP3: 3.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 204.115029749
• Heavy Atom Count: 15
• Complexity: 203

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC=CC(=O)OCCCC1=CC=CC=C1
• Isomeric SMILES: C/C=C/C(=O)OCCCC1=CC=CC=C1

Technology Process of 2-Butenoic acid, 3-phenylpropyl ester

There total 4 articles about 2-Butenoic acid, 3-phenylpropyl ester which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 94.0%

trimethyl(3-phenylpropoxy)silane (14629-60-8) + crotonic acid trimethylsilyl ester (18269-64-2,88239-44-5) → 3-phenylpropyl (E)-2-butenoate (6624-56-2)

Guidance literature:

With tin(II) trifluoromethanesulfonate; 4-(trifluoromethyl)benzoic anhydride; In dichloromethane; for 3h; Ambient temperature;

DOI:10.1246/cl.1992.625

Reference yield: 93.0%

(E)-but-2-enoic acid (107-93-7) + 3-Phenyl-1-propanol (122-97-4) → 3-phenylpropyl (E)-2-butenoate (6624-56-2)

Guidance literature:

With chloro-trimethyl-silane; 4-(trifluoromethyl)benzoic anhydride; titanium tetrachloride; silver nitrate; In dichloromethane; for 12h; Ambient temperature;

DOI:10.1246/cl.1994.515

Reference yield:

(E)-but-2-enoic acid (107-93-7) + 3-Phenyl-1-propanol (122-97-4) + 2-methyl-6-nitrobenzoic anhydride (434935-69-0) → 3-phenylpropyl (E)-2-butenoate (6624-56-2) + 3-phenylpropyl 3-butenoate (150272-55-2) + 2-methyl-6-nitro-benzoic acid 3-phenyl-propyl ester

Guidance literature:

With dmap; triethylamine; In dichloromethane; at 20 ℃; for 20h;

DOI:10.1021/jo030367x

upstream raw materials:

(E)-but-2-enoic acid

3-Phenyl-1-propanol

trimethyl(3-phenylpropoxy)silane

crotonic acid trimethylsilyl ester

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