Methyl 4-methylsalicylate

Base Information

• Chemical Name: Methyl 4-methylsalicylate
• CAS No.: 4670-56-8
• Molecular Formula: C9H10O3
• Molecular Weight: 166.177
• Hs Code.: 29081000
• European Community (EC) Number: 225-117-6,263-802-1
• UNII: CTH814P02Q
• DSSTox Substance ID: DTXSID40863434
• Nikkaji Number: J297.882B
• Mol file: 4670-56-8.mol

Synonyms:methyl 4-methylsalicylate

Chemical Property of Methyl 4-methylsalicylate

Chemical Property:

• Vapor Pressure: 0.0235mmHg at 25°C
• Melting Point: 27-28℃
• Refractive Index: 1.542
• Boiling Point: 241.2 °C at 760 mmHg
• PKA: 9.87±0.10(Predicted)
• Flash Point: 97.8 °C
• PSA: 46.53000
• Density: 1.169 g/cm³
• LogP: 1.48720
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 166.062994177
• Heavy Atom Count: 12
• Complexity: 167

Purity/Quality:

99.9% ^*data from raw suppliers

Methyl 4-Methylsalicylate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N
• Hazard Codes: Xn,N

MSDS Files:

Useful:

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

Technology Process of Methyl 4-methylsalicylate

There total 21 articles about Methyl 4-methylsalicylate 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: 99.0%

methanol (67-56-1) + 2-hydroxy-p-toluic acid (50-85-1) → methyl 2-hydroxy-4-methylbenzoate (4670-56-8)

Guidance literature:

With sulfuric acid; for 24h; Heating;

DOI:10.1021/ja062948k

Reference yield: 98.0%

2-hydroxy-p-toluic acid (50-85-1) + diazomethyl-trimethyl-silane (18107-18-1) → methyl 2-hydroxy-4-methylbenzoate (4670-56-8)

Guidance literature:

In methanol; hexane; benzene;

DOI:10.1021/jm201061j

Reference yield: 96.0%

2-hydroxy-p-toluic acid (50-85-1) + methyl iodide (74-88-4) → methyl 2-hydroxy-4-methylbenzoate (4670-56-8)

Guidance literature:

With potassium hydrogencarbonate; In N,N-dimethyl-formamide; at 40 ℃;

DOI:10.1081/SCC-200046532

upstream raw materials:

methanol

2-hydroxy-p-toluic acid

1,3-bis(trimethylsiloxy)-1-methoxybuta-1,3-diene

rac-4-methoxy-4-(phenylthio)-2-butanone

Downstream raw materials:

methyl 2-(methoxymethoxy)-4-methylbenzoate

Dimethyl ether

carbon dioxide

3-methyl-phenol

Refernces

• 1、 Iqbal, Jamshed,Mahmood, Abid,Mumtaz, Amara,Pelletier, Julie,Sévigny, Jean,Saeed, Aamer,Saeed, Kiran,Zaib, Sumera. "Bisthioureas of pimelic acid and 4-methylsalicylic acid derivatives as selective inhibitors of tissue-nonspecific alkaline phosphatase (TNAP) and intestinal alkaline phosphatase (IAP): Synthesis and molecular docking studies". . . Retrieved 2020/06/26.
• 2、 -. "POLYCYCLIC AMIDES AS MUSCARINIC M1 RECEPTOR POSITIVE ALLOSTERIC MODULATORS". Page/Page column 22. . Retrieved 2019/05/15.