3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid

Base Information

• Chemical Name: 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid
• CAS No.: 121625-80-7
• Molecular Formula: C₁₂H₁₄O₄
• Molecular Weight: 222.241
• Hs Code.: 2932999099
• DSSTox Substance ID: DTXSID20377903
• Wikidata: Q82167285
• ChEMBL ID: CHEMBL1900673
• Mol file: 121625-80-7.mol

Synonyms:121625-80-7;3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid;3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-1-benzofuran-2-carboxylic acid;3,6,6-trimethyl-4-oxo-5,7-dihydro-1-benzofuran-2-carboxylic acid;3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-2-carboxylic acid;MLS000716508;CHEMBL1900673;DTXSID20377903;AUDCUKXUYOTTBM-UHFFFAOYSA-N;HMS2654M11;WEA62580;STK965320;AKOS000268251;SMR000278025;EN300-40417;VU0047554-1;VU0047554-4;SR-01000267996;SR-01000267996-1;BRD-K94234591-001-08-5;F1901-0159;Z411891354;3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-2-carboxylicacid;3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid, AldrichCPR

Chemical Property of 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid

Chemical Property:

• Melting Point: 195-197 °C(Solv: dichloromethane (75-09-2); hexane (110-54-3))
• Boiling Point: 394.7±42.0 °C(Predicted)
• PKA: 3.12±0.40(Predicted)
• PSA: 67.51000
• Density: 1 +-.0.06 g/cm3(Predicted)
• LogP: 2.44130
• XLogP3: 2.2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 222.08920892
• Heavy Atom Count: 16
• Complexity: 334

Purity/Quality:

98%min ^*data from raw suppliers

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

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36
• Safety Statements: 26

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(OC2=C1C(=O)CC(C2)(C)C)C(=O)O

Technology Process of 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid

There total 1 articles about 3,6,6-Trimethyl-4-oxo-4,5,6,7-tetrahydro-benzofuran-2-carboxylic acid 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: 12.0%

dimedone (3471-13-4) + ethyl 2-chloro-3-oxo-butyrate (609-15-4) → 2,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-3-carboxylic acid (121625-79-4) + 3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-2-carboxylic acid (121625-80-7)

Guidance literature:

With hydrogenchloride; potassium hydroxide; sodium hydroxide; Yield given. Multistep reaction; 1) MeOH, RT, 2 days, 2) overnight;

Reference yield: 68.0%

3,6,6-trimethyl-4-oxo-4,5,6,7-tetrahydrobenzofuran-2-carboxylic acid (121625-80-7) + aniline (62-53-3) → 3,6,6-trimethyl-4-oxo-1-phenyl-4,5,6,7-tetrahydroindole-2-carboxylic acid (121626-33-3)

Guidance literature:

In acetic acid; for 3h; Heating;

upstream raw materials:

dimedone

ethyl 2-chloro-3-oxo-butyrate

Downstream raw materials:

3,6,6-trimethyl-4-oxo-1-phenyl-4,5,6,7-tetrahydroindole-2-carboxylic acid

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