alpha,alpha'-Dimethyl-1,3-benzenedimethanol

Base Information

• Chemical Name: alpha,alpha'-Dimethyl-1,3-benzenedimethanol
• CAS No.: 6781-44-8
• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22
• DSSTox Substance ID: DTXSID901290813
• Nikkaji Number: J1.179.076C

Synonyms:alpha,alpha'-Dimethyl-1,3-benzenedimethanol;SCHEMBL2812852;JXGTYKDVCCARGA-UHFFFAOYSA-N;DTXSID901290813;6781-44-8

Chemical Property of alpha,alpha'-Dimethyl-1,3-benzenedimethanol

Chemical Property:

• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 2
• Exact Mass: 166.099379685
• Heavy Atom Count: 12
• Complexity: 122

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C1=CC(=CC=C1)C(C)O)O

Technology Process of alpha,alpha'-Dimethyl-1,3-benzenedimethanol

There total 17 articles about alpha,alpha'-Dimethyl-1,3-benzenedimethanol 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: 95.0%

Isopropenyl acetate (108-22-5) + α,α'-dimethyl-1,3-benzenedimethanol (143329-81-1,143329-82-2,143394-11-0,147977-13-7,6781-44-8) → α,α'-dimethyl-1,3-benzenedimethanol diacetate (33076-39-0) + (R,R)-α,α'-dimethyl-1,3-benzenedimethanol diacetate (143329-84-4) + α,α'-dimethyl-1,3-benzenedimethanol (143329-81-1) + (R,R)-α,α'-dimethyl-1,3-benzenedimethanol (6781-44-8,143329-81-1,143394-11-0,147977-13-7,143329-82-2)

Guidance literature:

With Novozym 435; potassium tert-butylate; sodium carbonate; [2,3,4,5-Ph4(η⁵-C4CNH(i-Pr))]Ru(CO)2Cl; In toluene; at 40 ℃; for 72h;

DOI:10.1021/jo0355799

Reference yield: 94.5%

Isophthalaldehyde (626-19-7) + methylmagnesium bromide (75-16-1) → α,α'-dimethyl-1,3-benzenedimethanol (143329-81-1,143329-82-2,143394-11-0,147977-13-7,6781-44-8)

Guidance literature:

In tetrahydrofuran; at 0 - 20 ℃; for 2.5h; Solvent; Inert atmosphere;

Reference yield: 90.0%

(R,R)-α,α'-dimethyl-1,3-benzenedimethanol diacetate (143329-84-4) → (R,R)-α,α'-dimethyl-1,3-benzenedimethanol (6781-44-8,143329-81-1,143394-11-0,147977-13-7,143329-82-2)

Guidance literature:

With sodium hydroxide; In methanol;

DOI:10.1021/jo00045a042

upstream raw materials:

methyl magnesium iodide

Isophthalaldehyde

methylmagnesium bromide

1,3-diacetylbenzene

Downstream raw materials:

1,3-diacetylbenzene

1,3-bis-(1-bromo-ethyl)-benzene

(R,S)-α,α'-dimethyl-1,3-benzenedimethanol monoacetate

(R,R)-α,α'-dimethyl-1,3-benzenedimethanol diacetate

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