3-Phenylbutane-1,3-diol

Base Information

• Chemical Name: 3-Phenylbutane-1,3-diol
• CAS No.: 7133-68-8
• Molecular Formula: C10H14O2
• Molecular Weight: 166.22
• DSSTox Substance ID: DTXSID90462436
• Nikkaji Number: J81.334F
• Mol file: 7133-68-8.mol

Synonyms:3-phenylbutane-1,3-diol;7133-68-8;3-Phenyl-1,3-butanediol;1,3-Butanediol, 3-phenyl-;SCHEMBL957143;DTXSID90462436;BQNJVHGCZBNKBG-UHFFFAOYSA-N

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

Chemical Property:

• Refractive Index: 1.5341 (estimate)
• Boiling Point: 254.44°C (rough estimate)
• PSA: 40.46000
• Density: 1.0865
• LogP: 1.27650
• XLogP3: 0.9
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 166.099379685
• Heavy Atom Count: 12
• Complexity: 130

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 14 articles about 3-Phenylbutane-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: 67.0%

1-Hydroxy-3-butanone (590-90-9) + phenylmagnesium bromide (100-58-3) → 3-phenylbutane-1,3-diol (7133-68-8)

Guidance literature:

In tetrahydrofuran; at 0 ℃; Inert atmosphere;

DOI:10.1021/ja512481d

Reference yield:

isopropenylbenzene (98-83-9,6144-04-3,25014-31-7,42612-14-6) → 4-methyl-4-phenyl-1,3-dioxane (1200-73-3) + 3-phenylbutane-1,3-diol (7133-68-8)

Guidance literature:

With formaldehyd; sulfuric acid;

Reference yield:

2-phenylpent-4-en-2-ol (4743-74-2) → 3-phenylbutane-1,3-diol (7133-68-8)

Guidance literature:

2-phenylpent-4-en-2-ol; With ozone; In dichloromethane; at -78 ℃;

With sodium tetrahydroborate; In dichloromethane; at -20 - 20 ℃;

upstream raw materials:

fraeseol

(+/-)-(3-hydroxy-3-phenyl-butyl)-acetate

isopropenylbenzene

ethyl 3-hydroxy-3-phenylbutyrate

Downstream raw materials:

1-acetoxy-3-phenyl-but-3-ene

(+/-)-4-phenyl-cyclohex-4-ene-1r,2c-dicarboxylic acid-anhydride

2-phenyl-1,3-butadiene

3-hydroxy-3-phenylbutyl 4-methylbenzenesulfonate