Benzyl 3-cyclohexene-1-carboxylate

Base Information

• Chemical Name: Benzyl 3-cyclohexene-1-carboxylate
• CAS No.: 91503-67-2
• Molecular Formula: C14H16O2
• Molecular Weight: 216.28
• DSSTox Substance ID: DTXSID90452170
• Nikkaji Number: J1.090.348C

Synonyms:Benzyl 3-cyclohexene-1-carboxylate;Benzyl Cyclohex-3-ene-1-carboxylate;91503-67-2;3-Cyclohexene-1-carboxylic acid, phenylmethyl ester;Benzyl (+/-)-3-cyclohexene-1-carboxylate;3-cyclohexene-1-carboxylic acid benzyl ester;BENZYL CYCLOHEX-3-ENECARBOXYLATE;SCHEMBL472070;DTXSID90452170;MJEQUKHBEDFOSW-UHFFFAOYSA-N;AKOS017001106;A1-12529

Chemical Property of Benzyl 3-cyclohexene-1-carboxylate

Chemical Property:

• PSA: 26.30000
• LogP: 3.08610
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 216.115029749
• Heavy Atom Count: 16
• Complexity: 252

Purity/Quality:

99% ^*data from raw suppliers

Benzyl 3-cyclohexene-1-carboxylate 95.00 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CC(CC=C1)C(=O)OCC2=CC=CC=C2

Technology Process of Benzyl 3-cyclohexene-1-carboxylate

There total 8 articles about Benzyl 3-cyclohexene-1-carboxylate 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: 96.0%

1,2,5,6-tetrahydrobenzoic acid (4771-80-6) + benzyl alcohol (100-51-6,185532-71-2) → (±)-benzyl cyclohex-3-ene-1-carboxylate (91503-67-2)

Guidance literature:

With dmap; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In chloroform;

Reference yield: 83.0%

1,2,5,6-tetrahydrobenzoic acid (4771-80-6) + benzyl bromide (100-39-0) → (±)-benzyl cyclohex-3-ene-1-carboxylate (91503-67-2)

Guidance literature:

With triethylamine; In N,N-dimethyl-formamide; at 20 ℃; for 12h;

DOI:10.1016/j.bmcl.2008.07.031

Reference yield: 83.0%

4-(imidazole-1-carbothioyloxy)-bicyclo[3.1.0]hexane-1-carboxylic acid benzyl ester (226923-29-1) → (±)-benzyl cyclohex-3-ene-1-carboxylate (91503-67-2)

Guidance literature:

With 2,2'-azobis(isobutyronitrile); tri-n-butyl-tin hydride; In benzene; Heating;

DOI:10.1016/S0040-4039(99)00507-9

upstream raw materials:

4-(imidazole-1-carbothioyloxy)-bicyclo[3.1.0]hexane-1-carboxylic acid benzyl ester

3-Oxo-cyclopent-1-enecarboxylic acid benzyl ester

4-oxo-bicyclo[3.1.0]hexane-1-carboxylic acid benzyl ester

4-hydroxy-bicyclo[3.1.0]hexane-1-carboxylic acid benzyl ester

Downstream raw materials:

3-oxocyclohexanecarboxylic acid benzyl ester

benzyl 4-oxocyclohexane-1-carboxylate

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