3-Methyl-3-phenylpentane-1,5-diol

Base Information

• Chemical Name: 3-Methyl-3-phenylpentane-1,5-diol
• CAS No.: 84100-46-9
• Molecular Formula: C12H18O2
• Molecular Weight: 194.274
• European Community (EC) Number: 282-125-2
• DSSTox Substance ID: DTXSID60232981
• Nikkaji Number: J297.511D
• Wikidata: Q83114238
• Mol file: 84100-46-9.mol

Synonyms:3-Methyl-3-phenylpentane-1,5-diol;84100-46-9;EINECS 282-125-2;1,5-Pentanediol,3-methyl-3-phenyl-;3-Methyl-3-phenyl-pentane-1,5-diol;SCHEMBL344966;DTXSID60232981;QIGUSNIFPVCARD-UHFFFAOYSA-N;3-Methyl-3-phenyl-1,5-pentanediol;MFCD19705304;AM806063;BS-41675;CS-0037025;W10525

Chemical Property of 3-Methyl-3-phenylpentane-1,5-diol

Chemical Property:

• Vapor Pressure: 8.6E-06mmHg at 25°C
• Melting Point: 75-77 °C
• Refractive Index: 1.531
• Boiling Point: 359.4 °C at 760 mmHg
• PKA: 14.71±0.10(Predicted)
• Flash Point: 173 °C
• PSA: 40.46000
• Density: 1.054 g/cm³
• LogP: 1.70910
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 194.130679813
• Heavy Atom Count: 14
• Complexity: 144

Purity/Quality:

98%Min ^*data from raw suppliers

3-Methyl-3-phenylpentane-1,5-diol 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CCO)(CCO)C1=CC=CC=C1

Technology Process of 3-Methyl-3-phenylpentane-1,5-diol

There total 2 articles about 3-Methyl-3-phenylpentane-1,5-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:

3-methyl-3-phenylpentanedioic acid (4160-92-3) → 3-methyl-3-phenyl-pentane-1,5-diol (84100-46-9)

Guidance literature:

With lithium aluminium tetrahydride; In diethyl ether; Heating;

Reference yield:

3-methyl-3-phenyl-glutaric acid diethyl ester (101253-62-7) → 3-methyl-3-phenyl-pentane-1,5-diol (84100-46-9)

Guidance literature:

With lithium aluminium tetrahydride; diethyl ether;

DOI:10.1021/ja01548a030

Reference yield: 86.0%

3-methyl-3-phenyl-pentane-1,5-diol (84100-46-9) + p-toluenesulfonyl chloride (98-59-9) → 3-Methyl-1,5-bis(4-methylphenylsulfonyloxy)-3-phenylpentan (35172-43-1)

Guidance literature:

In pyridine; at -20 ℃; for 20h;

upstream raw materials:

3-methyl-3-phenyl-glutaric acid diethyl ester

3-methyl-3-phenylpentanedioic acid

Downstream raw materials:

4-methyl-4-phenyl-1-propyl-piperidine

1-ethyl-4-methyl-4-phenyl-piperidine

1-isopropyl-4-methyl-4-phenyl-piperidine

1-butyl-4-methyl-4-phenyl-piperidine

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