alpha-Isobutoxytoluene

Base Information

• Chemical Name: alpha-Isobutoxytoluene
• CAS No.: 940-49-8
• Molecular Formula: C11H16 O
• Molecular Weight: 164.247
• Hs Code.: 2909309090
• European Community (EC) Number: 213-372-6
• NSC Number: 406202
• UNII: DN3UVV5552
• DSSTox Substance ID: DTXSID10240192
• Nikkaji Number: J298.541A
• Wikidata: Q83122923
• Mol file: 940-49-8.mol

Synonyms:alpha-Isobutoxytoluene;940-49-8;EINECS 213-372-6;Benzene, ((2-methylpropoxy)methyl)-;Benzene, [(2-methylpropoxy)methyl]-;NSC-406202;AI3-02698;(isobutoxymethyl)benzene;benzylisobutyl ether;i-butyl benzyl ether;NSC406202;benzyl isobutyl ether;DN3UVV5552;SCHEMBL2234953;[(2-Methylpropoxy)methyl]benzene;DTXSID10240192;NSC 406202

Chemical Property of alpha-Isobutoxytoluene

Chemical Property:

• Refractive Index: 1.4826
• Boiling Point: 212°C (estimate)
• Flash Point: 79.2oC
• PSA: 9.23000
• Density: 0.9233
• LogP: 2.85920
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 164.120115130
• Heavy Atom Count: 12
• Complexity: 104

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)COCC1=CC=CC=C1

Technology Process of alpha-Isobutoxytoluene

There total 11 articles about alpha-Isobutoxytoluene 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%

Benzyloxymethyl chloride (3587-60-8) + isopropyl bromide (75-26-3) → benzyl iso-butyl ether (940-49-8)

Guidance literature:

isopropyl bromide; With magnesium; In tetrahydrofuran; Inert atmosphere;

Benzyloxymethyl chloride; In tetrahydrofuran; at 0 ℃; for 0.5h; Inert atmosphere;

DOI:10.1016/j.tetlet.2009.03.010

Reference yield: 81.0%

isobutoxytrimethylsilane (18269-50-6) + benzaldehyde (100-52-7) → benzyl iso-butyl ether (940-49-8)

Guidance literature:

With triethylsilane; trimethylsilyl trifluoromethanesulfonate; In dichloromethane; 0 deg C -> r.t.;

DOI:10.1016/S0040-4039(00)73357-0

Reference yield: 35.0%

2-methyl-propan-1-ol (78-83-1) + benzyl chloride (100-44-7) → benzyl iso-butyl ether (940-49-8)

Guidance literature:

With pyrographite; for 72h; Heating;

DOI:10.1016/j.tetlet.2004.08.026

upstream raw materials:

2-methyl-propan-1-ol

benzyl chloride

sodium isobutoxide

benzyl alcohol

Downstream raw materials:

isobutyl trans-crotonate

(2E,6E)-octa-2,6-diene-4,5-dione

benzyl chloride

isobutyl nitrate

Refernces

• 1、 Taber, Douglass F.,Paquette, Craig M.,Reddy, P. Ganapati. "One carbon homologation of halides to benzyl ethers". supporting information; experimental part. p. 2462 - 2463. Retrieved 2009/08/09.
• 2、 Grobelny, Zbigniew,Stolarzewicz, Andrzej,Maercker, Adalbert. "Self-decomposition of K-, K+(15-crown-5)2 tetrahydrofuran solution via organometallic intermediates". . p. 65 - 70. Retrieved 2007/10/03.