4,7-Dihydro-2-isopropyl-1,3-dioxepin

Base Information

• Chemical Name: 4,7-Dihydro-2-isopropyl-1,3-dioxepin
• CAS No.: 5417-35-6
• Molecular Formula: C8H14O2
• Molecular Weight: 142.198
• Hs Code.: 2932999099
• European Community (EC) Number: 226-518-9
• NSC Number: 7412
• UNII: 8UR4UDN7YW
• DSSTox Substance ID: DTXSID10202518
• Nikkaji Number: J69.908J
• Mol file: 5417-35-6.mol

Synonyms:4,7-Dihydro-2-isopropyl-1,3-dioxepin;5417-35-6;2-isopropyl-4,7-dihydro-1,3-dioxepine;EINECS 226-518-9;AI3-24670;2-ISOPROPYL-4,7-DIHYDRO-1,3-DIOXEPIN;NSC-7412;EC 226-518-9;1,3-Dioxepin, 4,7-dihydro-2-(1-methylethyl)-;NSC7412;8UR4UDN7YW;SCHEMBL4462479;DTXSID10202518;NSC 7412;AKOS006293604;2-isopropyl-4,7-dihydro-[1,3]dioxepine;2-(propan-2-yl)-4,7-dihydro-2H-1,3-dioxepine;W-109154

Chemical Property of 4,7-Dihydro-2-isopropyl-1,3-dioxepin

Chemical Property:

• Boiling Point: 180.4°Cat760mmHg
• Flash Point: 56.3°C
• PSA: 18.46000
• Density: 0.937g/cm³
• LogP: 1.57150
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 142.099379685
• Heavy Atom Count: 10
• Complexity: 108

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1OCC=CCO1

Technology Process of 4,7-Dihydro-2-isopropyl-1,3-dioxepin

There total 7 articles about 4,7-Dihydro-2-isopropyl-1,3-dioxepin 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: 93.91%

1,4-butenediol + isobutyraldehyde (78-84-2) → 2-isopropyl-4,7-dihydro-[1,3]dioxepine (5417-35-6)

Guidance literature:

1,4-butenediol; isobutyraldehyde; With toluene-4-sulfonic acid; at 35 ℃; under 6000.6 Torr;

at 65 ℃; under 760.051 Torr; Pressure; Reagent/catalyst; Temperature;

Reference yield: 92.0%

1,4-butenediol (6117-80-2) + isobutyraldehyde dimethyl acetal (41632-89-7) → 2-isopropyl-4,7-dihydro-[1,3]dioxepine (5417-35-6)

Guidance literature:

With toluene-4-sulfonic acid; for 24h; under 15 Torr; Ambient temperature;

DOI:10.1021/jo00389a600

Reference yield: 90.0%

1,4-butenediol (6117-80-2) + isobutyraldehyde (78-84-2) → 2-isopropyl-4,7-dihydro-[1,3]dioxepine (5417-35-6)

Guidance literature:

With cationite KU-2 (H+); In water; benzene; at 80 ℃; Dean-Stark;

DOI:10.1007/s11172-021-3111-9

upstream raw materials:

1,4-butenediol

isobutyraldehyde

isobutyraldehyde dimethyl acetal

1,4-butenediol

Downstream raw materials:

8-methyl-3-(propan-2-yl)-1H,3H,5H-[1,3]dioxepino[5,6-c]pyridin-9-yl acetate

pyridoxal hydrochloride

Diels-Alder adduct

ethyl 2-isocyanopropionate