2-Methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

Base Information

• Chemical Name: 2-Methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate
• CAS No.: 65384-02-3
• Molecular Formula: C₁₀H₁₂O₃
• Molecular Weight: 180.203
• DSSTox Substance ID: DTXSID70984000
• Wikidata: Q82971021
• Mol file: 65384-02-3.mol

Synonyms:2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate;DTXSID70984000

Chemical Property of 2-Methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

Chemical Property:

• Vapor Pressure: 0.000174mmHg at 25°C
• Boiling Point: 316.3°C at 760 mmHg
• Flash Point: 145.1°C
• PSA: 50.44000
• LogP: 2.16500
• XLogP3: 2.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 0
• Exact Mass: 179.070819209
• Heavy Atom Count: 13
• Complexity: 209

Purity/Quality:

98%min ^*data from raw suppliers

2-Methyl-4,5,6,7-tetrahydro-benzofuran-3-carboxylicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C2=C(O1)CCCC2)C(=O)[O-]

Technology Process of 2-Methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate

There total 4 articles about 2-Methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carboxylate 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:

ethyl 2-methyl-4,5,6,7-tetrahydrobenzofuran-3-carboxylate (71559-12-1) → 2-Methyl-4.5.6.7-tetrahydro-cumaron-carbonsaeure-(3) (65384-02-3)

Guidance literature:

With sodium hydroxide;

Reference yield:

3-acetyl-5,6,7,7a-tetrahydro-4H-benzofuran-2-one (102654-31-9) → 2-Methyl-4.5.6.7-tetrahydro-cumaron-carbonsaeure-(3) (65384-02-3)

Guidance literature:

With hydrogenchloride; acetic acid;

DOI:10.1039/jr9540000854

Reference yield:

2-Chlorocyclohexanone (822-87-7) → 2-Methyl-4.5.6.7-tetrahydro-cumaron-carbonsaeure-(3) (65384-02-3)

Guidance literature:

Multi-step reaction with 2 steps

1: toluene / Erhitzen der Reaktionsloesung mit Aethylenglykol und wenig Benzolsulfonsaeure unter Entfernen des entstehenden Wassers

2: aq. NaOH solution

With sodium hydroxide; toluene;

upstream raw materials:

3-acetyl-5,6,7,7a-tetrahydro-4H-benzofuran-2-one

ethyl 2-methyl-4,5,6,7-tetrahydrobenzofuran-3-carboxylate

2-Chlorocyclohexanone

Downstream raw materials:

2-[2-(2,4-dinitro-phenylhydrazono)-propyl]-cyclohexanone-(2,4-dinitro-phenylhydrazone)

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