1-Methylpropyl cyclohexanecarboxylate

Base Information

• Chemical Name: 1-Methylpropyl cyclohexanecarboxylate
• CAS No.: 6553-82-8
• Molecular Formula: C11H20O2
• Molecular Weight: 184.279
• Hs Code.: 2916209090
• European Community (EC) Number: 229-477-5
• DSSTox Substance ID: DTXSID90984128
• Nikkaji Number: J225.186H
• Mol file: 6553-82-8.mol

Synonyms:1-Methylpropyl cyclohexanecarboxylate;6553-82-8;EINECS 229-477-5;butan-2-yl cyclohexanecarboxylate;SCHEMBL2240092;DTXSID90984128;Cyclohexanecarboxylic acid sec-butyl ester

Chemical Property of 1-Methylpropyl cyclohexanecarboxylate

Chemical Property:

• Vapor Pressure: 0.112mmHg at 25°C
• Boiling Point: 220.6°Cat760mmHg
• Flash Point: 87.2°C
• PSA: 26.30000
• Density: 0.95g/cm³
• LogP: 2.90840
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 184.146329876
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)OC(=O)C1CCCCC1

Technology Process of 1-Methylpropyl cyclohexanecarboxylate

There total 2 articles about 1-Methylpropyl cyclohexanecarboxylate 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: 66.0%

iso-butanol (78-92-2,15892-23-6) + Cyclohexanecarboxylic acid (98-89-5) → 1-methylpropyl cyclohexanecarboxylate (6553-82-8)

Guidance literature:

With diphenylammonium trifluoromethanesulfonate; In various solvent(s); at 80 ℃; for 24h;

DOI:10.1016/S0040-4039(02)02872-1

Reference yield:

→ 1-methylpropyl cyclohexanecarboxylate (6553-82-8)

Guidance literature:

Cyclohexen, Ameisensaeure, H2SO4, Butanol-(2);

Reference yield: 86.0%

1-methylpropyl cyclohexanecarboxylate (6553-82-8) + toluene-4-sulfonic acid (104-15-4) → Cyclohexanecarboxylic acid (98-89-5)

Guidance literature:

In 1,2-dichloro-ethane; for 20h; Heating; molar ratio 1:1;

upstream raw materials:

iso-butanol

Cyclohexanecarboxylic acid

Downstream raw materials:

Cyclohexanecarboxylic acid

2-tosyloxybutane

Refernces