3-Methylpentane-1,3-diol

Base Information

• Chemical Name: 3-Methylpentane-1,3-diol
• CAS No.: 33879-72-0
• Molecular Formula: C6H14O2
• Molecular Weight: 118.176
• DSSTox Substance ID: DTXSID80602869
• Nikkaji Number: J803.209B
• Mol file: 33879-72-0.mol

Synonyms:3-methylpentane-1,3-diol;33879-72-0;3-met hylpentane-1,3-diol;SCHEMBL483114;DTXSID80602869;HIYKOZFIVZIBFO-UHFFFAOYSA-N;EN300-722099

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

Chemical Property:

• Melting Point: 26.38°C (estimate)
• Refractive Index: 1.4420 (estimate)
• Boiling Point: 221.7°C (rough estimate)
• PSA: 40.46000
• Density: 0.9843 (rough estimate)
• LogP: 0.52980
• XLogP3: 0.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 118.099379685
• Heavy Atom Count: 8
• Complexity: 63.5

Purity/Quality:

3-Methylpentane-1,3-diol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)(CCO)O

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

There total 15 articles about 3-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: 80.0%

(S)-(-)-3-(dimethylphenylsilyl)-3-methyl-1-pentanol (945684-65-1) → (S)-(-)-3-methyl-1,3-pentadiol (33879-72-0)

Guidance literature:

With Cumene hydroperoxide; tetrabutyl ammonium fluoride; potassium hydride; In 1-methyl-pyrrolidin-2-one; at 22 ℃; for 2h;

DOI:10.1002/anie.200700841

Reference yield: 50.0%

3,4-epoxy-3-methylbutanol (59954-67-5) + methylmagnesium N-cyclohexylisopropylamide (102276-92-6) → 3-methyl-1,3-pentanediol (33879-72-0)

Guidance literature:

In toluene; at 0 ℃; for 7h;

DOI:10.1016/S0040-4039(00)84001-0

Reference yield: 50.0%

1-Hydroxy-3-butanone (590-90-9) → 3-methyl-1,3-pentanediol (33879-72-0)

Guidance literature:

With magnesium;

DOI:10.1016/j.bmcl.2007.09.033

upstream raw materials:

3-hydroxy-3-methyl-1-pentene

3-hydroxy-3-methylpentanoic acid

2-ethyl-2-methyloxetane

3-methyl-3-hydroxy-4-pentenyl-1-ol