2-(4-Propylcyclohexyl)propane-1,3-diol

Base Information

• Chemical Name: 2-(4-Propylcyclohexyl)propane-1,3-diol
• CAS No.: 132310-86-2
• Molecular Formula: C12H24O2
• Molecular Weight: 200.321
• Hs Code.: 2906199090
• DSSTox Substance ID: DTXSID80459411
• Mol file: 132310-86-2.mol

Synonyms:2-(4-propylcyclohexyl)propane-1,3-diol;132310-86-2;852613-14-0;trans-2-(4-propylcyclohexyl)propane-1,3-diol;2-(trans-4'-n-Propyl-cyclohexyl)propane-1,3-diol;2-(4-propyl-cyclohexyl)-propane-1,3-diol;1,3-Propanediol, 2-(trans-4-propylcyclohexyl)-;SBB059284;SCHEMBL5800963;SCHEMBL6092513;SCHEMBL17193499;DTXSID80459411;YKAQAUWVYATRHU-UHFFFAOYSA-N;YKAQAUWVYATRHU-XYPYZODXSA-N;MFCD01321120;AKOS024389667;BS-48128;2-(4'-propylcyclohexyl)propane-1,3-diol;2-(4'-propylcyclohexyl) propane-1,3-diol;E85378;F77841;2-(trans-4-n-propylcyclohexyl)-propane-1,3-diol

Chemical Property of 2-(4-Propylcyclohexyl)propane-1,3-diol

Chemical Property:

• PSA: 40.46000
• LogP: 2.19370
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 135

Purity/Quality:

99.3% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC1CCC(CC1)C(CO)CO

Technology Process of 2-(4-Propylcyclohexyl)propane-1,3-diol

There total 8 articles about 2-(4-Propylcyclohexyl)propane-1,3-diol 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: 59.4%

diethyl trans-4-cyclopropylcyclohexylmalonate → trans-2-(4-propylcyclohexyl)-1,3-propanediol (132310-86-2)

Guidance literature:

With sodium tetrahydroborate; lithium chloride; In tetrahydrofuran; at 25 ℃; for 16h;

DOI:10.1021/op049961e

Reference yield: 53.0%

diethyl trans-4-propylcyclohexyl-malonate → trans-2-(4-propylcyclohexyl)-1,3-propanediol (132310-86-2)

Guidance literature:

diethyl trans-4-propylcyclohexyl-malonate; With lithium chloride; In tetrahydrofuran; for 0.166667h; Inert atmosphere; Large scale;

With potassium borohydride; In tetrahydrofuran; at 32 - 45 ℃; for 12h; Large scale;

Reference yield:

4-propyl-cyclohexanone (40649-36-3) → trans-2-(4-propylcyclohexyl)-1,3-propanediol (132310-86-2)

Guidance literature:

Multi-step reaction with 4 steps

1.1: NADPH / aq. phosphate buffer; water; isopropyl alcohol / 235 °C / pH 7.5 / Microbiological reaction

2.1: pyridine / toluene / 5 h / 23 - 50 °C / Inert atmosphere

3.1: sodium methylate / toluene; N,N-dimethyl-formamide / 2.25 h / 35 - 51 °C / Inert atmosphere

3.2: 5 h / 80 °C / Inert atmosphere

4.1: sodium tetrahydroborate; lithium chloride / tetrahydrofuran / 16 h / 25 °C

With pyridine; sodium tetrahydroborate; sodium methylate; NADPH; lithium chloride; In tetrahydrofuran; aq. phosphate buffer; water; N,N-dimethyl-formamide; isopropyl alcohol; toluene;

DOI:10.1021/op049961e

upstream raw materials:

4-n-propylcyclohexanol

1-bromo-4-n-propylcyclohexane

cis-4-Propylcyclohexanol

4-propyl-cyclohexanone

Downstream raw materials:

5-(4-propyl-cyclohexyl)-2-(4-trifluoromethoxy-phenyl)-tetrahydro-pyran-2-ol

5-(4-propyl-cyclohexyl)-2-(4-trifluoromethyl-phenyl)-tetrahydro-pyran-2-ol

5-(4-propyl-cyclohexyl)-2-(4-propyl-phenyl)-tetrahydro-pyran-2-ol

2-(3,5-difluoro-phenyl)-5-(4-propyl-cyclohexyl)-tetrahydro-pyran-2-ol