2-Methylcyclohexyl acetate

Base Information

• Chemical Name: 2-Methylcyclohexyl acetate
• CAS No.: 5726-19-2
• Molecular Formula: C9H16O2
• Molecular Weight: 156.225
• Hs Code.: 2915390090
• European Community (EC) Number: 227-231-1
• NSC Number: 109144
• DSSTox Substance ID: DTXSID70863609
• Nikkaji Number: J44.177E
• Mol file: 5726-19-2.mol

Synonyms:2-Methylcyclohexyl acetate;5726-19-2;(2-methylcyclohexyl) acetate;2-METHYLCYCLOHEXANOL ACETATE;54714-33-9;2-METHYLCYCLOHEXYLACETATE;Cyclohexanol, 2-methyl-, acetate;Acetic Acid 2-Methylcyclohexyl Ester;UNII-DT3AUW483O;EINECS 227-231-1;EC 227-231-1;50539-19-0;acetic acid,2-methylcyclohexan-1-ol;2-Methylcyclohexl Acetate;DT3AUW483O;2-Methyl cyclo hexyl acetate;AMY307;SCHEMBL1928712;DTXSID70863609;MFCD00021390;NSC109144;Acetic acid, 2-methylcyclohexyl ester;AKOS006228957;ethanoic acid 2-methylcyclohexyl ester;NSC 109144;NSC-109144;ACETICACID2-METHYLCYCLOHEXYLESTER;CS-0331747;FT-0621736;D88418;W-105478

Chemical Property of 2-Methylcyclohexyl acetate

Chemical Property:

• Appearance/Colour: clear liquid
• Vapor Pressure: 1.34hPa at 20℃
• Refractive Index: 1.4370-1.4400
• Boiling Point: 191.7 °C at 760 mmHg
• Flash Point: 66.3 °C
• PSA: 26.30000
• Density: 0.95 g/cm³
• LogP: 2.12820
• Water Solubility.: 440mg/L at 20℃
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 156.115029749
• Heavy Atom Count: 11
• Complexity: 143

Purity/Quality:

99.9% ^*data from raw suppliers

2-Methylcyclohexyl Acetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1CCCCC1OC(=O)C

Technology Process of 2-Methylcyclohexyl acetate

There total 14 articles about 2-Methylcyclohexyl acetate 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: 91.0%

2-Methylcyclohexanol (583-59-5) + acetic anhydride (108-24-7) → 2-methylcyclohexyl acetate (5726-19-2)

Guidance literature:

With chloro-trimethyl-silane; In acetonitrile; for 2h;

DOI:10.1080/00397919708005028

Reference yield: 89.8%

2-Methylcyclohexanol (583-59-5) + acetic acid (64-19-7,77671-22-8) → 2-methylcyclohexyl acetate (5726-19-2)

Guidance literature:

With toluene-4-sulfonic acid; at 100 - 124 ℃; for 3h; Temperature;

Reference yield: 67.0%

acetic acid methyl ester (79-20-9) + 2-Methylcyclohexanol (583-59-5) → 2-methylcyclohexyl acetate (5726-19-2)

Guidance literature:

With 1,3-dicyclohexylimidazol-2-ylidene; at 25 ℃; for 0.25h;

DOI:10.1021/jo035431p

upstream raw materials:

2-Methylcyclohexanol

acetic anhydride

(+/-)-trans-2-methylcyclohexanol

cis-2-methylcyclohexanol

Downstream raw materials:

(1R,2R)-2-methylcyclohexanol acetate

(1S,2S)-(+)-trans-2-methylcyclohexanyl acetate

(1R,2R)-(-)-trans-2-methylcyclohexanol

trans-2-methylcyclohexanol

Refernces

• 1、 -. "2-methyl cyclohexyl acetate method for the synthesis of (by machine translation)". Paragraph 0080-0085. . Retrieved 2017/03/18.
• 2、 Behbahani,Farahani,Oskooie. "Iron (III) phosphate as a green and reusable catalyst promoted chemo selective acetylation of alcohols and phenols with acetic anhydride under solvent free conditions at room temperature". experimental part. p. 633 - 637. Retrieved 2011/10/08.