3-(2-Acetoxy-4,6-dimethylphenyl)-3-methylbutyric acid

Base Information

• Chemical Name: 3-(2-Acetoxy-4,6-dimethylphenyl)-3-methylbutyric acid
• CAS No.: 134098-68-3
• Molecular Formula: C₁₅H₂₀O₄
• Molecular Weight: 264.321
• European Community (EC) Number: 694-482-5
• Nikkaji Number: J405.689B
• Mol file: 134098-68-3.mol

Synonyms:134098-68-3;3-(2-Acetoxy-4,6-dimethylphenyl)-3-methylbutyric acid;3-(2-acetyloxy-4,6-dimethylphenyl)-3-methylbutanoic acid;3-[2-(ACETYLOXY)-4,6-DIMETHYLPHENYL]-3-METHYLBUTANOIC ACID;SCHEMBL2515529;3-(2-Acetoxy-4,6-dimethylphenyl)-3-methylbutanoic acid;IRUYOPOSEOEWIN-UHFFFAOYSA-N;3-(2-acetoxy-4,6-dimethylphenyl)-3,3-dimethylpropionic acid;3-(2-Acetoxy-4,6-dimethylphenyl)-3-methylbutyric acid, 97%;3-(2'-acetoxy-4',6'-dimethylphenyl)-3,3-dimethylpropionic acid

Chemical Property of 3-(2-Acetoxy-4,6-dimethylphenyl)-3-methylbutyric acid

Chemical Property:

• Melting Point: 113-118°C
• Storage Temp.: 2-8°C
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 264.13615911
• Heavy Atom Count: 19
• Complexity: 348

Purity/Quality:

98%,99%, ^*data from raw suppliers

3-(2-Acetoxy-4,6-dimethylphenyl)-3-methylbutyric acid 97% ^*data from reagent suppliers

Safty Information:

• Hazard Codes: T
• Statements: 25-36
• Safety Statements: 26-45

MSDS Files:

Useful:

• Canonical SMILES: CC1=CC(=C(C(=C1)OC(=O)C)C(C)(C)CC(=O)O)C
• Uses: Used as a trimethyl lock in stable chromogenic substrates for esterases

Technology Process of 3-(2-Acetoxy-4,6-dimethylphenyl)-3-methylbutyric acid

There total 9 articles about 3-(2-Acetoxy-4,6-dimethylphenyl)-3-methylbutyric 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: 66.2%

Acetic acid 2-(1,1-dimethyl-3-oxo-propyl)-3,5-dimethyl-phenyl ester (134098-67-2) → 3-(2'-acetoxy-4',6'-dimethylphenyl)-3,3-dimethylpropanoic acid (134098-68-3)

Guidance literature:

With potassium permanganate; water; In acetone; at 20 ℃; for 17h;

DOI:10.1039/b9nj00776h

Reference yield:

3-(2'-acetoxy-4',6'-dimethylphenyl)-3,3-dimethylpropanol (134098-66-1) → 3-(2'-acetoxy-4',6'-dimethylphenyl)-3,3-dimethylpropanoic acid (134098-68-3)

Guidance literature:

Multi-step reaction with 2 steps

1: Swern oxidation system

2: sodium chlorite, 2-methyl-2-butene

With sodium chlorite; 2-methyl-but-2-ene; Swern oxidation system;

DOI:10.1016/0960-894X(96)00294-6

Reference yield:

3,5-Dimethylphenol (108-68-9,50356-23-5) → 3-(2'-acetoxy-4',6'-dimethylphenyl)-3,3-dimethylpropanoic acid (134098-68-3)

Guidance literature:

Multi-step reaction with 3 steps

2: Swern oxidation system

3: sodium chlorite, 2-methyl-2-butene

With sodium chlorite; 2-methyl-but-2-ene; Swern oxidation system;

DOI:10.1016/0960-894X(96)00294-6

upstream raw materials:

Acetic acid 2-(1,1-dimethyl-3-oxo-propyl)-3,5-dimethyl-phenyl ester

3-(2'-acetoxy-4',6'-dimethylphenyl)-3,3-dimethylpropanol

3,5-Dimethylphenol

Methyl 3,3-dimethylacrylate

Downstream raw materials:

C₂₁H₂₄N₂O₅

C₄₂H₄₁N₃O₇

Refernces

• 1、 Liu, Rongrong,Aw, Junxin,Teo, Weiling,Padmanabhan, Parasuraman,Xing, Bengang. "Novel trimethyl lock based enzyme switch for the self-assembly and disassembly of gold nanoparticles". supporting information; experimental part. p. 594 - 598. Retrieved 2010/06/18.