4-Methylpentane-1,3-diol

Base Information

• Chemical Name: 4-Methylpentane-1,3-diol
• CAS No.: 54876-99-2
• Molecular Formula: C₆H₁₄O₂
• Molecular Weight: 118.176
• European Community (EC) Number: 825-555-3
• Nikkaji Number: J293.547C

Synonyms:4-methylpentane-1,3-diol;54876-99-2;4-methyl-1,3-pentanediol;SCHEMBL866944;AKOS027322521;SB85213;EN300-263424;Z1532770488

Chemical Property of 4-Methylpentane-1,3-diol

Chemical Property:

• XLogP3: 0.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 118.099379685
• Heavy Atom Count: 8
• Complexity: 52.5

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)C(CCO)O

Technology Process of 4-Methylpentane-1,3-diol

There total 2 articles about 4-Methylpentane-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: 72.0%

methanol (67-56-1) + ethyl 4-methyl-3-oxo-pentanoate (7152-15-0) → methyl 3-hydroxy-4-methylpentanoate (65596-31-8) + ethyl 3-hydroxy-4-methylpentanoate (40309-42-0) + 4-methylpentane-1,3-diol (54876-99-2)

Guidance literature:

With sodium tetrahydroborate; at 20 ℃; for 0.5h;

DOI:10.1016/j.tet.2010.04.062

Reference yield: 55.0%

lithium 2-lithioethoxide + isobutyraldehyde (78-84-2) → 2-methyl-propan-1-ol (78-83-1) + 4-methylpentane-1,3-diol (54876-99-2)

Guidance literature:

In tetrahydrofuran; at -95 ℃;

DOI:10.1021/jo00292a029

Reference yield: 98.0%

4-methylpentane-1,3-diol (54876-99-2) + 4-chlorobenzaldehyde (104-88-1) → (2R*,4R*)-2-(4-chlorophenyl)-4-isopropyl-1,3-dioxane

Guidance literature:

With toluene-4-sulfonic acid; In benzene; Heating;

DOI:10.1021/jo025944g

upstream raw materials:

isobutyraldehyde

methanol

ethyl 4-methyl-3-oxo-pentanoate

Downstream raw materials:

2-methyl-3-pentanol

trans-4-isopropyl-r-2-oxo-1,3,2-dioxathiane

(2R,4R)-4-isopropyl-2-phenyl-1,3-dioxane

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