2,2,4-trimethylhexane-1,6-diol

Base Information

• Chemical Name: 2,2,4-trimethylhexane-1,6-diol
• CAS No.: 3089-24-5
• Molecular Formula: C9H20 O2
• Molecular Weight: 160.257
• Hs Code.: 2905399090
• European Community (EC) Number: 221-429-1
• UNII: GSB2ZC04OO
• DSSTox Substance ID: DTXSID50883946
• Nikkaji Number: J217.262C
• Wikidata: Q27279253
• Mol file: 3089-24-5.mol

Synonyms:2,2,4-Trimethyl-1,6-hexanediol

Chemical Property of 2,2,4-trimethylhexane-1,6-diol

Chemical Property:

• Vapor Pressure: 0.00599mmHg at 25°C
• Melting Point: 97-99 °C
• Boiling Point: 241.9°Cat760mmHg
• PKA: 15.12±0.10(Predicted)
• Flash Point: 105°C
• PSA: 40.46000
• Density: 0.928g/cm³
• LogP: 1.41350
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 160.146329876
• Heavy Atom Count: 11
• Complexity: 99.7

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCO)CC(C)(C)CO

Technology Process of 2,2,4-trimethylhexane-1,6-diol

There total 2 articles about 2,2,4-trimethylhexane-1,6-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: 85.0%

β,δ,δ-trimethyl-ε-caprolactone (2549-57-7) → (+/-)-2,2,4-trimethylhexane-1,6-diol (3089-24-5)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; at 20 ℃;

DOI:10.1016/j.molcatb.2010.01.025

Reference yield:

→ (+/-)-2,2,4-trimethylhexane-1,6-diol (3089-24-5)

Guidance literature:

RCHO/Red.;

Reference yield: 92.0%

(+/-)-2,2,4-trimethylhexane-1,6-diol (3089-24-5) → β,δ,δ-trimethyl-ε-caprolactone (2549-57-7)

Guidance literature:

With horse liver alcohol dehydrogenase; NAD; Flavin mononucleotide; at 20 ℃; for 120h; pH=9; glycine-NaOH buffer; Enzymatic reaction;

DOI:10.1016/j.molcatb.2010.01.025

upstream raw materials:

β,δ,δ-trimethyl-ε-caprolactone

Downstream raw materials:

β,δ,δ-trimethyl-ε-caprolactone

C₉H₁₈O₂

Refernces

• 1、 -. "Method for blood coagulation on hard tissues". . . Retrieved 2008/06/13.