Cyclohexyl 3-methylbenzoate

Base Information

• Chemical Name: Cyclohexyl 3-methylbenzoate
• CAS No.: 6641-66-3
• Molecular Formula: C14H18O2
• Molecular Weight: 218.296
• NSC Number: 17926
• DSSTox Substance ID: DTXSID20280685
• Wikidata: Q82014205
• Mol file: 6641-66-3.mol

Synonyms:Cyclohexyl 3-methylbenzoate;6641-66-3;NSC 17926;m-Toluic acid, cyclohexyl ester;Benzoicacid, 3-methyl-, cyclohexyl ester;Cyclohexyl 3-methylbenzoate #;SCHEMBL6056992;DTXSID20280685;NSC17926;NSC-17926;AKOS003456683;Benzoicacid,3-methyl-,cyclohexyl ester;AN-652/41399046

Chemical Property of Cyclohexyl 3-methylbenzoate

Chemical Property:

• Vapor Pressure: 0.000327mmHg at 25°C
• Refractive Index: 1.528
• Boiling Point: 320 °C at 760 mmHg
• Flash Point: 143 °C
• PSA: 26.30000
• Density: 1.05 g/cm³
• LogP: 3.48450
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 218.130679813
• Heavy Atom Count: 16
• Complexity: 231

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC=C1)C(=O)OC2CCCCC2

Technology Process of Cyclohexyl 3-methylbenzoate

There total 2 articles about Cyclohexyl 3-methylbenzoate 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: 93.0%

cyclohexanol (108-93-0) + m-Toluic acid (99-04-7) → cyclohexyl 3-methylbenzoate (6641-66-3)

Guidance literature:

With Lewis acid catalyst; at 50 - 232 ℃; Dean-Stark;

Reference yield: 71.0%

cyclohexene (110-83-8) + m-Toluic acid (99-04-7) → cyclohexyl 3-methylbenzoate (6641-66-3)

Guidance literature:

With boron trifluoride diethyl etherate; In 1,2-dichloro-ethane; at 60 ℃; for 24h; Reagent/catalyst; Sealed tube;

DOI:10.1039/c5ra10513g

Reference yield: 78.0%

cyclohexyl 3-methylbenzoate (6641-66-3) → m-Toluic acid (99-04-7)

Guidance literature:

With magnesium iodide; In toluene; for 48h; Heating;

DOI:10.1016/S0040-4039(00)79429-9

upstream raw materials:

cyclohexene

m-Toluic acid

cyclohexanol

Downstream raw materials:

m-Toluic acid

Refernces

• 1、 Yang, Chun-Hua,Fan, Wen-Wen,Liu, Gong-Qing,Duan, Lili,Li, Lin,Li, Yue-Ming. "On the understanding of BF3·Et2O-promoted intra- and intermolecular amination and oxygenation of unfunctionalized olefins". . p. 61081 - 61093. Retrieved 2015/08/03.