3-Methylcatechol

Base Information

• Chemical Name: 3-Methylcatechol
• CAS No.: 488-17-5
• Molecular Formula: C7H8O2
• Molecular Weight: 124.139
• Hs Code.: 29072990
• European Community (EC) Number: 207-672-6
• NSC Number: 66523
• UNII: 0HUZ4Q9R8C
• DSSTox Substance ID: DTXSID9060071
• Nikkaji Number: J46.544E
• Wikipedia: 3-Methylcatechol
• Wikidata: Q15303191
• Pharos Ligand ID: ZC8CY365HLNR
• Metabolomics Workbench ID: 51264
• ChEMBL ID: CHEMBL1173328
• Mol file: 488-17-5.mol

Synonyms:2,3-toluenediol;3-methylcatechol

Chemical Property of 3-Methylcatechol

Chemical Property:

• Appearance/Colour: brown-grey crystalline powder
• Vapor Pressure: 0.0239mmHg at 25°C
• Melting Point: 64-68 °C
• Refractive Index: 1.594
• Boiling Point: 240.9 °C at 760 mmHg
• PKA: 9.91±0.10(Predicted)
• Flash Point: 116.7 °C
• PSA: 40.46000
• Density: 1.21 g/cm³
• LogP: 1.40620
• Storage Temp.: 2-8°C
• Solubility.: Acetonitrile (Slightly), Benzene (Slightly), Chloroform (Slightly)
• Water Solubility.: soluble
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 0
• Exact Mass: 124.052429494
• Heavy Atom Count: 9
• Complexity: 92.9

Purity/Quality:

99.9% ^*data from raw suppliers

3-Methyl-1,2-benzenediol ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=CC=C1)O)O
• Uses: A novel enzyme inhibitor agent Used in organic synthesis. Used for the synthesis of antibacterial agent, antioxidants, As a polymer inhibitor, stabilizer, flavors.

Technology Process of 3-Methylcatechol

There total 60 articles about 3-Methylcatechol 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: 98.0%

2-methoxy-3-methylbenzaldehyde (824-42-0) → 3-methylbenzene-1,2-diol (488-17-5)

Guidance literature:

With 7,8-difluoro-1,3-dimethyl-5-ethyl-4a-hydroperoxyalloxazine; dihydrogen peroxide; sodium hydrogencarbonate; In methanol; water; at 20 ℃; for 3h;

DOI:10.1021/ol3010326

Reference yield: 94.0%

1,2-dimethoxy-3-methylbenzene (4463-33-6) → 3-methylbenzene-1,2-diol (488-17-5)

Guidance literature:

With 1,3-dimethyl-2-imidazolidinone; lithium diisopropyl amide; In tetrahydrofuran; n-heptane; ethylbenzene; at 185 ℃; for 12h;

DOI:10.1021/jo961191k

Reference yield: 91.3%

2-methyl-6-methoxyphenol (2896-67-5) → 3-methylbenzene-1,2-diol (488-17-5)

Guidance literature:

With hydrogen bromide; In water; at 85 - 90 ℃; for 6h;

upstream raw materials:

4,5-dioxo-heptanal-diethylacetal

2-methoxy-3-methylphenol

2-methyl-6-methoxyphenol

6-acetoxy-6-methylcyclohexa-2,4-dienone

Downstream raw materials:

2,3-bis-benzoyloxy-toluene

3-chloromethyl-5-methyl-2,3-dihydro-1,4-benzodioxin

3-methylpyrocatechol diacetate

1,2-dimethoxy-3-methylbenzene

Refernces

• 1、 Cheng, Xi-Chuang,Guo, Xin-Ran,Liu, Hua-Min,Liu, Yu-Lan,Qin, Zhao,Wang, Xue-De. "Structural features and antioxidant activities of Chinese quince (Chaenomeles sinensis) fruits lignin during auto-catalyzed ethanol organosolv pretreatment". . p. 4348 - 4358. Retrieved 2020/09/22.
• 2、 Urbisch, Alexandra,Einhorn-Stoll, Ulrike,Kastner, Hanna,Drusch, Stephan,Kroh, Lothar W.. "Formation of Phenolic Compounds from d -Galacturonic Acid". . . Retrieved 2018/10/31.