2(4H)-Benzofuranone, 3-ethyl-5,6,7,7a-tetrahydro-

Base Information

• Chemical Name: 2(4H)-Benzofuranone, 3-ethyl-5,6,7,7a-tetrahydro-
• CAS No.: 55229-19-1
• Molecular Formula: C₁₀H₁₄O₂
• Molecular Weight: 166.22
• DSSTox Substance ID: DTXSID80480149

Synonyms:55229-19-1;2(4H)-Benzofuranone, 3-ethyl-5,6,7,7a-tetrahydro-;3-ethyl-5,6,7,7a-tetrahydro-4H-1-benzofuran-2-one;DTXSID80480149

Chemical Property of 2(4H)-Benzofuranone, 3-ethyl-5,6,7,7a-tetrahydro-

Chemical Property:

• PSA: 26.30000
• LogP: 2.19240
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 166.099379685
• Heavy Atom Count: 12
• Complexity: 240

Purity/Quality:

3-ethyl-5,6,7,7a-tetrahydro-2(4H)-Benzofuranone 97.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=C2CCCCC2OC1=O

Technology Process of 2(4H)-Benzofuranone, 3-ethyl-5,6,7,7a-tetrahydro-

There total 3 articles about 2(4H)-Benzofuranone, 3-ethyl-5,6,7,7a-tetrahydro- 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:

3-ethyl-2,2-dimethoxy-2,3,4,5,6,7-hexahydrobenzofuran → 3-ethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one (55229-19-1)

Guidance literature:

With hydrogenchloride; In chloroform; for 0.00833333h; Inert atmosphere;

DOI:10.1021/acs.joc.8b00613

Reference yield:

2-propylidenecyclohexanone (60386-53-0,60386-54-1,16429-05-3) → 3-ethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one (55229-19-1)

Guidance literature:

Multi-step reaction with 2 steps

1: toluene / Inert atmosphere; Sealed tube; Heating

2: hydrogenchloride / chloroform / 0.01 h / Inert atmosphere

With hydrogenchloride; In chloroform; toluene;

DOI:10.1021/acs.joc.8b00613

Reference yield:

→ 3-ethyl-5,6,7,7a-tetrahydrobenzofuran-2(4H)-one (55229-19-1)

Guidance literature:

entspr. α-Phenylselenenyl-γ-lacton, H2O2;

DOI:10.1021/jo00892a050

upstream raw materials:

2-propylidenecyclohexanone

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