2-Isopropyl-5-methylanisole

Base Information

• Chemical Name: 2-Isopropyl-5-methylanisole
• CAS No.: 1076-56-8
• Molecular Formula: C11H16 O
• Molecular Weight: 164.247
• Hs Code.: 2909309090
• European Community (EC) Number: 214-063-9
• NSC Number: 404221
• UNII: VTE0C4390U
• DSSTox Substance ID: DTXSID5047617
• Nikkaji Number: J217.197J
• Wikidata: Q27292012
• Metabolomics Workbench ID: 47141
• ChEMBL ID: CHEMBL2424841
• Mol file: 1076-56-8.mol

Synonyms:thymyl methyl ether

Chemical Property of 2-Isopropyl-5-methylanisole

Chemical Property:

• Vapor Pressure: 0.0827mmHg at 25°C
• Refractive Index: n20/D 1.5063(lit.)
• Boiling Point: 234°C at 760 mmHg
• Flash Point: 84.5°C
• PSA: 9.23000
• Density: 0.913g/cm³
• LogP: 3.12700
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 2
• Exact Mass: 164.120115130
• Heavy Atom Count: 12
• Complexity: 131

Purity/Quality:

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

2-Isopropyl-5-methylanisole >96.0%(GC) ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 10-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=CC(=C(C=C1)C(C)C)OC
• Description: May be prepared from thymol and dimethylsulfate in alkaline solution; from sodium thymolate with dimethylsulfate in water.
• Uses: 2-Isopropyl-5-methylanisole can be used for antifungal and antibiofilm activities.

Technology Process of 2-Isopropyl-5-methylanisole

There total 23 articles about 2-Isopropyl-5-methylanisole 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%

thymol (89-83-8) → Thymol methyl ether (1076-56-8)

Guidance literature:

thymol; Amberlite IRA-400 (chloride form) resin; With sodium hydroxide;

CH₃-X, X=halide; In benzene;

DOI:10.1080/00304940009355961

Reference yield: 98.0%

thymol (89-83-8) → Thymol methyl ether (1076-56-8)

Guidance literature:

With sodium hydroxide; for 0.0833333h; microwave irradiation;

DOI:10.1023/B:RUGC.0000025504.59745.09

Reference yield: 95.0%

thymol (89-83-8) + methyl iodide (74-88-4) → Thymol methyl ether (1076-56-8)

Guidance literature:

thymol; With sodium hydroxide; In tetrahydrofuran; at 50 ℃; for 1h; Inert atmosphere;

methyl iodide; In tetrahydrofuran; at 50 ℃; Inert atmosphere;

DOI:10.1039/c0cc05619g

upstream raw materials:

methanol

thymol

2-methoxy-4-methyl-1-(prop-1-en-2-yl)benzene

isopropyl alcohol

Downstream raw materials:

1-(5-isopropyl-4-methoxy-2-methyl-phenyl)-ethanone

4'-acetoxy-5-isopropyl-4-methoxy-2-methyl-benzophenone

5-isopropyl-4-methoxy-2,4'-dimethyl-benzophenone

bis-(5-isopropyl-4-methoxy-2-methyl-phenyl)-methane

Refernces

• 1、 Piombino, Claudio,Lange, Heiko,Sabuzi, Federica,Galloni, Pierluca,Conte, Valeria,Crestini, Claudia. "Lignosulfonate microcapsules for delivery and controlled release of thymol and derivatives". . . Retrieved 2020.
• 2、 Radulovi?, Niko S.,Dordevi?, Miljana R.,Blagojevi?, Polina D.. "Structural revision of aristol: A fresh look at the oxidative coupling of thymol under iodination conditions". . p. 69067 - 69082. Retrieved 2016.
• 3、 Nunes, Daiana O. S.,Vinturelle, Rafaelle,Martins, Francislene J.,dos Santos, Thiago F.,Valverde, Alessandra Leda,Ribeiro, Carlos Magno R.,Castro, Helena C.,Folly, Evelize. "Biotechnological Potential of Eugenol and Thymol Derivatives Against Staphylococcus aureus from Bovine Mastitis". . p. 1846 - 1855. Retrieved 2021/04/29.
• 4、 Schreiner, Linda,Bauer, Johannes,Ortner, Eva,Buettner, Andrea. "Structure-Odor Activity Studies on Derivatives of Aromatic and Oxygenated Monoterpenoids Synthesized by Modifying p-Cymene". supporting information. p. 834 - 842. Retrieved 2020/03/30.