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

Base Information

• Chemical Name: 2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)-
• CAS No.: 195251-91-3
• Molecular Formula: C₁₃H₁₆O₃
• Molecular Weight: 220.268
• European Community (EC) Number: 606-333-3,638-991-2
• UNII: JI094VG3JB
• DSSTox Substance ID: DTXSID6051356
• Nikkaji Number: J2.480.554I
• Wikidata: Q81976666
• Mol file: 195251-91-3.mol

Synonyms:195251-91-3;2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)-;7-tert-butyl-1,5-benzodioxepin-3-one;JI094VG3JB;UNII-JI094VG3JB;7-TERT-BUTYL-1,5-BENZODIOXEPIN-3(4H)-ONE;7-(tert-butyl)-2H-benzo[b][1,4]dioxepin-3(4H)-one;7-(TERT-BUTYL)-2H-BENZO(B)(1,4)DIOXEPIN-3(4H)-ONE;SCHEMBL2348342;DTXSID6051356;VFQHMVHBTUURKJ-UHFFFAOYSA-N;AKOS026720576;NS00020487;F2197-0321;7-(1,1-DIMETHYLETHYL)-2H-1,5-BENZODIOXEPIN-3(4H)-ONE

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

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Boiling Point: 323.271°C at 760 mmHg
• Flash Point: 140.354°C
• PSA: 35.53000
• Density: 1.105g/cm³
• LogP: 2.32440
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 220.109944368
• Heavy Atom Count: 16
• Complexity: 267

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

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

There total 5 articles about 2H-1,5-Benzodioxepin-3(4H)-one, 7-(1,1-dimethylethyl)- 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: 73.0%

(±)-7-tert-Butyl-3,4-dihydro-2H-1,5-benzodioxepin-3-ol → 7-(tert-butyl)-2H-1,5-benzodioxepin-3(4H)-one (195251-91-3)

Guidance literature:

With potassium hydroxide; potassium permanganate; for 2.5h;

DOI:10.1002/hlca.200790085

Reference yield: 56.0%

4-tert-Butylcatechol (98-29-3) + 1,3-Dichloroacetone (534-07-6) → 7-(tert-butyl)-2H-1,5-benzodioxepin-3(4H)-one (195251-91-3)

Guidance literature:

With potassium carbonate; sodium iodide; In acetone; for 4h; Heating;

DOI:10.1002/hlca.200790126

Reference yield:

2,2'-{[4-(tert-butyl)-1,2-phenylene]bis(oxy)}bis[acetic acid] dimethyl ester (944558-51-4) → 7-(tert-butyl)-2H-1,5-benzodioxepin-3(4H)-one (195251-91-3)

Guidance literature:

2,2'-{[4-(tert-butyl)-1,2-phenylene]bis(oxy)}bis[acetic acid] dimethyl ester; With potassium tert-butylate; In tetrahydrofuran; at 70 ℃; for 0.5h;

With hydrogenchloride; In ethanol; at 90 ℃; for 2h; Further stages.;

DOI:10.1002/hlca.200790085

upstream raw materials:

2,2'-{[4-(tert-butyl)-1,2-phenylene]bis(oxy)}bis[acetic acid] dimethyl ester

4-tert-Butylcatechol

1,3-Dichloroacetone

7-(tert-butyl)-3,4-dihydro-3-[(tetrahydro-2H-pyran-2-yl)oxy]-2H-1,5-benzodioxepine

Refernces

• 1、 Gaudin, Jean-Marc,Nikolaenko, Olga,De Saint Laumer, Jean-Yves,Winter, Beat,Blanc, Pierre-Alain. "Structure-activity relationship in the domain of odorants having marine notes". . p. 1245 - 1265. Retrieved 2008/02/07.