1-Methylcyclohexane-1,4-diol

Base Information

• Chemical Name: 1-Methylcyclohexane-1,4-diol
• CAS No.: 124899-26-9
• Molecular Formula: C₇H₁₄O₂
• Molecular Weight: 130.187
• European Community (EC) Number: 821-697-5
• UNII: VI9AMU5JAA,KMA7PV6VZ7,9AKY4YF27R
• DSSTox Substance ID: DTXSID901347218
• Nikkaji Number: J1.518.336E,J1.518.338A
• Wikidata: Q105368339,Q105368337
• Mol file: 124899-26-9.mol

Synonyms:cis-1-methylcyclohexane-1,4-diol;1-methylcyclohexane-1,4-diol;124899-25-8;89794-52-5;trans-1-Methylcyclohexane-1,4-diol;124899-26-9;1,4-Cyclohexanediol, 1-methyl-, cis-;1,4-Cyclohexanediol, 1-methyl-, trans-;VI9AMU5JAA;KMA7PV6VZ7;9AKY4YF27R;1-Methyl-1,4-cyclohexanediol;1,4-Cyclohexanediol, 1-methyl-;1-Methyl-1,4-cyclohexanediol, cis-;1-Methyl-1,4-cyclohexanediol, trans-;(1r,4r)-1-methylcyclohexane-1,4-diol;(1s,4s)-1-methylcyclohexane-1,4-diol;UNII-VI9AMU5JAA;UNII-KMA7PV6VZ7;UNII-9AKY4YF27R;SCHEMBL180095;SCHEMBL16730136;SCHEMBL16750985;SCHEMBL17954860;YXZQSMBYXJWRSP-UHFFFAOYSA-N;cis-1-Methyl-1,4-cyclohexanediol;DTXSID901347218;AMY35189;ZEA89925;MFCD28411527;MFCD29060158;AKOS027338428;AB86196;AT27845;AS-52657;PS-19598;CS-0058207;CS-0094764;CS-0096308;P15459;P19304;EN300-1699858;Z1813153932

Chemical Property of 1-Methylcyclohexane-1,4-diol

Chemical Property:

• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 93.1

Purity/Quality:

97% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC1(CCC(CC1)O)O

Technology Process of 1-Methylcyclohexane-1,4-diol

There total 3 articles about 1-Methylcyclohexane-1,4-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: 25.0%

4-hydroxy-4-methylcyclohexanone (17429-02-6,75640-25-4) → 1-methylcyclohexane-trans-1,4-diol (124899-26-9) + (1s,4s)-1-methylcyclohexane-1,4-diol (124899-25-8)

Guidance literature:

With lithium aluminium tetrahydride; In tetrahydrofuran; for 0.5h; Heating;

Reference yield:

4-hydroxy-4-methylcyclohexanone-2,2-dimethyltrimethylene ketal (124899-24-7) → 1-methylcyclohexane-trans-1,4-diol (124899-26-9)

Guidance literature:

Multi-step reaction with 2 steps

1: 82 percent / 5percent HCl / H₂O; tetrahydrofuran / 26 h / Ambient temperature

2: 12 percent / LiAlH₄ / tetrahydrofuran / 0.5 h / Heating

With hydrogenchloride; lithium aluminium tetrahydride; In tetrahydrofuran; water;

Reference yield:

1-Oxa-spiro[2.5]octan-6-ol → 1-methylcyclohexane-trans-1,4-diol (124899-26-9) + (1s,4s)-1-methylcyclohexane-1,4-diol (124899-25-8)

Guidance literature:

With lithium aluminium tetrahydride;

upstream raw materials:

4-hydroxy-4-methylcyclohexanone

4-hydroxy-4-methylcyclohexanone-2,2-dimethyltrimethylene ketal

Downstream raw materials:

1-methylcyclohexane-trans-1,4-diol diacetate

trans-4-Hydroxy-4-methylcyclohexyl acetate