2H-1,5-Benzodioxepin-3(4H)-one, 7-(3-methylbutyl)-

Base Information

• Chemical Name: 2H-1,5-Benzodioxepin-3(4H)-one, 7-(3-methylbutyl)-
• CAS No.: 362467-67-2
• Molecular Weight: 234.2909
• European Community (EC) Number: 801-718-4
• UNII: U65Z9ULK5H
• DSSTox Substance ID: DTXSID60889171
• Nikkaji Number: J2.012.113K
• Wikidata: Q82868973
• Mol file: 362467-67-2.mol

Synonyms:2H-1,5-Benzodioxepin-3(4H)-one, 7-(3-methylbutyl)-;362467-67-2;7-(3-Methylbutyl)-2H-1,5-benzodioxepin-3(4H)-one;U65Z9ULK5H;SCHEMBL180328;DTXSID60889171;AWAHFLZWCBUHMX-UHFFFAOYSA-N;7-Isopentyl-2H-1,5-benzodioxepin-3(4H)-one;7-(3-methylbutyl)benzo[b][1,4]dioxepin-3-one;7-(3-Methylbutyl)-2H-1,5-benzodioxepin-3(4H)-on

Chemical Property of 2H-1,5-Benzodioxepin-3(4H)-one, 7-(3-methylbutyl)-

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 349.214°C at 760 mmHg
• Flash Point: 156.231°C
• Density: 1.088g/cm³
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 234.125594432
• Heavy Atom Count: 17
• Complexity: 262

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CCC1=CC2=C(C=C1)OCC(=O)CO2

Technology Process of 2H-1,5-Benzodioxepin-3(4H)-one, 7-(3-methylbutyl)-

There total 8 articles about 2H-1,5-Benzodioxepin-3(4H)-one, 7-(3-methylbutyl)- 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: 56.8%

4-isopentyl-pyrocatechol (2525-09-9) + 1,3-Dichloroacetone (534-07-6) → 7-(3'-methylbutyl)benzo[b][1,4]dioxepin-3-one (362467-67-2)

Guidance literature:

Reference yield: 32.0%

7-(3-methyl-butyl)-3-methylene-3,4-dihydro-2H-benzo[b][1,4]dioxepine (688348-12-1) → 7-(3'-methylbutyl)benzo[b][1,4]dioxepin-3-one (362467-67-2)

Guidance literature:

With ruthenium trichloride; sodium periodate; In tetrachloromethane; water; acetonitrile; at 20 ℃; for 48h;

DOI:10.1002/ejoc.200300174

Reference yield:

3-methylbutyric acid (503-74-2) → 7-(3'-methylbutyl)benzo[b][1,4]dioxepin-3-one (362467-67-2)

Guidance literature:

Multi-step reaction with 5 steps

1: polyphosphoric acid / 15 h / 60 °C

2: 41 percent / Zn; aq. HCl / toluene / 72 h / Heating

3: 92 percent / Me₃SiI / acetonitrile / 60 h / 20 °C

4: 57 percent / K₂CO₃ / dioxane; various solvent(s) / 1 h / Heating

5: 32 percent / NaIO₄; RuCl₃ / acetonitrile; H₂O; CCl₄ / 48 h / 20 °C

With hydrogenchloride; ruthenium trichloride; sodium periodate; PPA; trimethylsilyl iodide; potassium carbonate; zinc; In 1,4-dioxane; tetrachloromethane; water; toluene; acetonitrile; 1: Friedel-Crafts acylation / 2: Clemmensen reduction / 4: Williamson ether synthesis;

DOI:10.1002/ejoc.200300174

upstream raw materials:

7-(3-methyl-butyl)-3-methylene-3,4-dihydro-2H-benzo[b][1,4]dioxepine

3-methylbutyric acid

1,2-dimethoxybenzene

4-isopentyl-pyrocatechol