2-Methyl-2-pentyl-1,3-benzodioxole

Base Information

• Chemical Name: 2-Methyl-2-pentyl-1,3-benzodioxole
• CAS No.: 4436-30-0
• Molecular Formula: C13H18O2
• Molecular Weight: 206.285
• Hs Code.: 2932999099
• European Community (EC) Number: 224-647-5
• NSC Number: 27561
• UNII: WYX5U2V2AZ
• DSSTox Substance ID: DTXSID8063460
• Nikkaji Number: J205.817K
• Wikidata: Q81990755
• Mol file: 4436-30-0.mol

Synonyms:2-Methyl-2-pentyl-1,3-benzodioxole;1,3-Benzodioxole, 2-methyl-2-pentyl-;4436-30-0;2-Heptanone, cyclic o-phenylene acetal;EINECS 224-647-5;WYX5U2V2AZ;NSC 27561;NSC-27561;NSC27561;2-methyl-2-pentylbenzo[d][1,3]dioxole;UNII-WYX5U2V2AZ;DTXSID8063460;SCHEMBL11004277;Benzene, 1,2-(1-methylhexylidenedioxy)-

Chemical Property of 2-Methyl-2-pentyl-1,3-benzodioxole

Chemical Property:

• Vapor Pressure: 0.0147mmHg at 25°C
• Boiling Point: 265.8°Cat760mmHg
• Flash Point: 120°C
• PSA: 18.46000
• Density: 1g/cm³
• LogP: 3.75430
• XLogP3: 4.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 189

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC1(OC2=CC=CC=C2O1)C

Technology Process of 2-Methyl-2-pentyl-1,3-benzodioxole

There total 3 articles about 2-Methyl-2-pentyl-1,3-benzodioxole 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: 97.0%

n-pentyl methyl ketone (110-43-0) + benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) → 2-methyl-2-n-pentyl-1,3-benzodioxole (4436-30-0)

Guidance literature:

With Montmorillonite KSF; In toluene; for 12h; Heating;

DOI:10.1039/a805464i

Reference yield: 82.0%

1-Heptyne (628-71-7) + benzene-1,2-diol (120-80-9,19481-10-8,37349-32-9) → 2-methyl-2-n-pentyl-1,3-benzodioxole (4436-30-0)

Guidance literature:

With dodecacarbonyltriruthenium⁽⁰⁾; In toluene; at 100 ℃; for 12h; Inert atmosphere;

DOI:10.1021/jo801633w

Reference yield:

→ 2-methyl-2-n-pentyl-1,3-benzodioxole (4436-30-0)

Guidance literature:

upstream raw materials:

n-pentyl methyl ketone

benzene-1,2-diol

1-Heptyne

Refernces

• 1、 Li, Tong-Shuang,Li, Li-Jun,Lu, Bo,Yang, Feng. "Montmorillonite clay catalysis. Part 14. A facile synthesis of 2-substituted and 2,2-disubstituted 1,3-benzodioxoles". . p. 3561 - 3564. Retrieved 2007/10/03.
• 2、 Cole, Edward R.,Crank, George,Minh, H. T. Hai. "An Improved Method for the Synthesis of 2,2-disubstituted and 2-Monosubstituted 1,3-Benzodioxoles". . p. 675 - 680. Retrieved 2007/10/02.