1-(2-Tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene

Base Information

• Chemical Name: 1-(2-Tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene
• CAS No.: 96319-55-0
• Molecular Formula: C16H24O2
• Molecular Weight: 248.36
• DSSTox Substance ID: DTXSID401155034
• Nikkaji Number: J636.862J
• Mol file: 96319-55-0.mol

Synonyms:96319-55-0;1-(2-tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene;SCHEMBL545215;t-butyl 3-isopropenylcumylperoxide;DTXSID401155034;1,1-Dimethylethyl 1-methyl-1-[3-(1-methylethenyl)phenyl]ethyl peroxide

Chemical Property of 1-(2-Tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene

Chemical Property:

• Boiling Point: 307.3±21.0 oC (760 Torr), Calc.*
• Flash Point: 80.7±28.9 oC, Calc.*
• PSA: 18.46000
• Density: 0.9442 g/cm3 (20 oC)**
• LogP: 4.70150
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 248.177630004
• Heavy Atom Count: 18
• Complexity: 286

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 1-(2-Tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene

There total 3 articles about 1-(2-Tert-butylperoxypropan-2-yl)-3-prop-1-en-2-ylbenzene 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%

1-(1-methyl-1-hydroxyethyl)-3-(1-methyl-1-tert-butylperoxyethyl)benzene (57913-37-8) → 1-(1-methyl-1-tert-butylperoxyethyl)-3-isopropenylbenzene (96319-55-0)

Guidance literature:

With iodine; In acetic acid; at 80 ℃; for 3h;

Reference yield:

1,3-diisopropylbenzene (99-62-7) → 1-(1-methyl-1-tert-butylperoxyethyl)-3-isopropenylbenzene (96319-55-0)

Guidance literature:

Multi-step reaction with 3 steps

1: O₂, conc. aq. NaOH

2: 76 percent / 0.1 N perchloric acid / acetic acid / 5 h / 20 °C

3: 75 percent / iodine / acetic acid / 3 h / 80 °C

With sodium hydroxide; perchloric acid; iodine; oxygen; In acetic acid;

Reference yield:

1,3-bis(1',1'-dimethylhydroxymethyl)benzene (1999-85-5) → 1-(1-methyl-1-tert-butylperoxyethyl)-3-isopropenylbenzene (96319-55-0)

Guidance literature:

Multi-step reaction with 2 steps

1: 76 percent / 0.1 N perchloric acid / acetic acid / 5 h / 20 °C

2: 75 percent / iodine / acetic acid / 3 h / 80 °C

With perchloric acid; iodine; In acetic acid;

upstream raw materials:

1-(1-methyl-1-hydroxyethyl)-3-(1-methyl-1-tert-butylperoxyethyl)benzene

1,3-diisopropylbenzene

1,3-bis(1',1'-dimethylhydroxymethyl)benzene

Refernces