2-Isopropyl-5-methylcyclohexyl stearate

Base Information

• Chemical Name: 2-Isopropyl-5-methylcyclohexyl stearate
• CAS No.: 93919-01-8
• Molecular Formula: C28H54 O2
• Molecular Weight: 422.736
• European Community (EC) Number: 299-983-9
• DSSTox Substance ID: DTXSID50869149
• Nikkaji Number: J156.145F
• Mol file: 93919-01-8.mol

Synonyms:2-Isopropyl-5-methylcyclohexyl stearate;93919-01-8;EINECS 299-983-9;Octadecanoic acid, 5-methyl-2-(1-methylethyl)cyclohexyl ester;menthyl stearate;(5-methyl-2-propan-2-ylcyclohexyl) octadecanoate;SCHEMBL1682252;DTXSID50869149;UFFYOHVNDSTCTL-UHFFFAOYSA-N;AT40271;NS00063964;5-Methyl-2-(propan-2-yl)cyclohexyl octadecanoate

Chemical Property of 2-Isopropyl-5-methylcyclohexyl stearate

Chemical Property:

• Vapor Pressure: 2.83E-08mmHg at 25°C
• Boiling Point: 449.6°Cat760mmHg
• Flash Point: 255.3°C
• PSA: 26.30000
• Density: 0.89g/cm³
• LogP: 9.25190
• XLogP3: 12
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 19
• Exact Mass: 422.412380961
• Heavy Atom Count: 30
• Complexity: 403

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCCCC(=O)OC1CC(CCC1C(C)C)C
• Uses: Menthyl Stearate can be used as a transdermal path with hood transdermal effect and low cost

Technology Process of 2-Isopropyl-5-methylcyclohexyl stearate

There total 6 articles about 2-Isopropyl-5-methylcyclohexyl stearate 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: 92.0%

(-)-menthol (2216-51-5) + stearic acid (57-11-4) → stearic acid-((1R)-menthyl ester) (93919-01-8)

Guidance literature:

With cerium(IV) trifluoromethanesulfonate; at 70 ℃; for 2h;

DOI:10.1246/bcsj.72.455

Reference yield:

(2R,5S)-menthone (10458-14-7,14073-97-3,17627-49-5,7786-64-3) → stearic acid menthyl ester (93919-01-8)

Guidance literature:

Multi-step reaction with 2 steps

1: sodium; alcohol

2: 160 - 170 °C

With ethanol; sodium;

Reference yield:

sodium stearate (822-16-2) → stearic acid menthyl ester (93919-01-8)

Guidance literature:

Multi-step reaction with 2 steps

1: phosphorus oxychloride; benzene

2: 160 - 170 °C

With trichlorophosphate; benzene;

upstream raw materials:

(-)-menthol

stearic anhydride

Stearoyl chloride

(2R,5S)-menthone

Downstream raw materials:

(1R)-trans-p-menth-2-ene

(1R)-menth-3-ene

Refernces

• 1、 Babali, Banu,Aksoy, H. Ayse,Tueter, Melek,Ustun, Guldem. "Enzymatic esterification of (-)-menthol with fatty acids in solvent by a commercial lipase from Candida rugosa". . p. 53 - 56. Retrieved 2007/10/03.