4-Methylcatechol-O,O-diacetic acid

Base Information

• Chemical Name: 4-Methylcatechol-O,O-diacetic acid
• CAS No.: 5458-76-4
• Molecular Formula: C11H12 O6
• Molecular Weight: 240.213
• Hs Code.: 2918990090
• European Community (EC) Number: 226-723-3
• NSC Number: 23710
• DSSTox Substance ID: DTXSID80969828
• Nikkaji Number: J210.516K
• Wikidata: Q82952887
• Mol file: 5458-76-4.mol

Synonyms:4-METHYLCATECHOL-O,O-DIACETIC ACID;5458-76-4;2-[2-(carboxymethoxy)-4-methylphenoxy]acetic acid;NSC23710;2,2'-[(4-methyl-1,2-phenylene)bis(oxy)]diacetic acid;4-METHYLCATECHOL-O,O-DIACETICACID;SCHEMBL320418;DTXSID80969828;MFCD00021756;NSC-23710;AKOS024319087;FT-0619073;2-[2-(carboxymethoxy)-5-methylphenoxy]acetic acid;2,2'-(4-methyl-1,2-phenylene)bis(oxy)diacetic acid;2,2'-[(4-Methyl-1,2-phenylene)bisoxy]diacetic acid;Acetic acid, 2,2'-((4-methyl-1,2-phenylene)bis(oxy))bis-

Chemical Property of 4-Methylcatechol-O,O-diacetic acid

Chemical Property:

• Vapor Pressure: 1.73E-08mmHg at 25°C
• Melting Point: 176-178°C
• Boiling Point: 450.4°Cat760mmHg
• Flash Point: 177.6°C
• PSA: 93.06000
• Density: 1.365g/cm³
• LogP: 0.92180
• XLogP3: 1.4
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 6
• Exact Mass: 240.06338810
• Heavy Atom Count: 17
• Complexity: 277

Purity/Quality:

99% ^*data from raw suppliers

4-METHYLCATECHOL-O,O-DIACETIC ACID Aldrich ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)OCC(=O)O)OCC(=O)O

Technology Process of 4-Methylcatechol-O,O-diacetic acid

There total 2 articles about 4-Methylcatechol-O,O-diacetic 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: 97.0%

2,2'-[(4-methyl-1,2-phenylene)bis(oxy)]bis[acetic acid] dimethyl ester (52589-39-6) → 2-[2-(carboxymethyloxy)-4-methyl-phenoxy]acetic acid (5458-76-4)

Guidance literature:

With water; for 29h; Inert atmosphere; Reflux;

Reference yield:

4-methyl-1,2-dihydroxybenzene (452-86-8) → 2-[2-(carboxymethyloxy)-4-methyl-phenoxy]acetic acid (5458-76-4)

Guidance literature:

Multi-step reaction with 2 steps

1: potassium carbonate / acetone / 26.25 h / Inert atmosphere; Reflux

2: water / 29 h / Inert atmosphere; Reflux

With water; potassium carbonate; In acetone;

Reference yield:

2-[2-(carboxymethyloxy)-4-methyl-phenoxy]acetic acid (5458-76-4) → 4-methylcatechole-O,O-diacetic acid dichloride

Guidance literature:

With thionyl chloride; for 4h; Inert atmosphere; Reflux;

upstream raw materials:

4-methyl-1,2-dihydroxybenzene

2,2'-[(4-methyl-1,2-phenylene)bis(oxy)]bis[acetic acid] dimethyl ester