3-(3,5-Dimethylphenoxy)propane-1,2-diol

Base Information

• Chemical Name: 3-(3,5-Dimethylphenoxy)propane-1,2-diol
• CAS No.: 59365-66-1
• Molecular Formula: C11H16O3
• Molecular Weight: 196.246
• Hs Code.: 2909499000
• NSC Number: 25239
• DSSTox Substance ID: DTXSID50282258
• Mol file: 59365-66-1.mol

Synonyms:3-(3,5-dimethylphenoxy)propane-1,2-diol;59365-66-1;3-(3,5-DIMETHYLPHENOXY)-1,2-PROPANEDIOL;NSC25239;Metaxalone Impurity A;3-(3,5-dimethyl-phenoxy)-propane-1,2-diol;SCHEMBL4294603;DTXSID50282258;BUPIGXJCEVUNSJ-UHFFFAOYSA-N;AMY40955;MFCD09743813;NSC-25239;AKOS006331673;AS-13954;CS-0153248;FT-0659325;3-(3,5-Dimethylphenoxy) propane -1,2-diol;F11704;A832283

Chemical Property of 3-(3,5-Dimethylphenoxy)propane-1,2-diol

Chemical Property:

• Vapor Pressure: 3.23E-06mmHg at 25°C
• Melting Point: 66-67 °C
• Refractive Index: 1.541
• Boiling Point: 372.7 °C at 760 mmHg
• PKA: 13.56±0.20(Predicted)
• Flash Point: 179.2 °C
• PSA: 49.69000
• Density: 1.125 g/cm³
• LogP: 1.03540
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: DMSO, Methanol
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 196.109944368
• Heavy Atom Count: 14
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

3-(3,5-Dimethylphenoxy)propane-1,2-diol ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=CC(=C1)OCC(CO)O)C
• Uses: 3-(3,5-Dimethylphenoxy)propane-1,2-diol is an impurity in the synthesis of Metaxalone (M225850), a muscle relaxant used to relax muscles and relieve pain.

Technology Process of 3-(3,5-Dimethylphenoxy)propane-1,2-diol

There total 3 articles about 3-(3,5-Dimethylphenoxy)propane-1,2-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: 75.0%

oxiranyl-methanol (556-52-5) + 3,5-Dimethylphenol (108-68-9,50356-23-5) → 3-(3,5-dimethyl-phenoxy)-propane-1,2-diol (59365-66-1)

Guidance literature:

With triethylamine; In ethanol; for 7h; Reflux;

Reference yield:

3-monochloro-1,2-propanediol (96-24-2) + 3,5-Dimethylphenol (108-68-9,50356-23-5) → 3-(3,5-dimethyl-phenoxy)-propane-1,2-diol (59365-66-1)

Guidance literature:

With sodium hydroxide;

DOI:10.1021/ja01164a108

Reference yield:

→ 3-(3,5-dimethyl-phenoxy)-propane-1,2-diol (59365-66-1)

Guidance literature:

/BRN= 240588/, H2SO4;

upstream raw materials:

3-monochloro-1,2-propanediol

3,5-Dimethylphenol

oxiranyl-methanol

Downstream raw materials:

metaxalone

4-((3,5-dimethylphenoxy)methyl)-1,3-dioxolan-2-one