o-Isobutylanisole

Base Information

• Chemical Name: o-Isobutylanisole
• CAS No.: 91967-51-0
• Molecular Formula: C11H16 O
• Molecular Weight: 164.247
• European Community (EC) Number: 295-246-0
• UNII: Q4SL3PZ2NN
• DSSTox Substance ID: DTXSID60238802
• Nikkaji Number: J318.985F
• Wikidata: Q83121129
• Mol file: 91967-51-0.mol

Synonyms:o-Isobutylanisole;2-isobutylanisole;91967-51-0;1-methoxy-2-(2-methylpropyl)benzene;EINECS 295-246-0;Anisole, o-isobutyl-;Q4SL3PZ2NN;SCHEMBL878976;DTXSID60238802;WROWBVQEHWPHIT-UHFFFAOYSA-N;AKOS024437731;Benzene, 1-methoxy-2-(2-methylpropyl)-

Chemical Property of o-Isobutylanisole

Chemical Property:

• Vapor Pressure: 0.223mmHg at 25°C
• Boiling Point: 214.9°Cat760mmHg
• Flash Point: 84.6°C
• PSA: 9.23000
• Density: 0.914g/cm³
• LogP: 2.89370
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 164.120115130
• Heavy Atom Count: 12
• Complexity: 120

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1=CC=CC=C1OC

Technology Process of o-Isobutylanisole

There total 11 articles about o-Isobutylanisole 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: 84.0%

1-(2-methoxyphenyl)-2-methylprop-1-ene (6026-72-8) → 1-isobutyl-2-methoxybenzene (91967-51-0)

Guidance literature:

palladium-carbon; In ethanol;

Reference yield: 72.0%

1-(2-methoxyphenyl)-2-methylpropan-2-yl methyl oxalate → 1-isobutyl-2-methoxybenzene (91967-51-0)

Guidance literature:

With 2-(2'-pyridyl)benzimidazole; diphenylsilane; magnesium chloride; nickel dichloride; zinc; In N,N-dimethyl acetamide; at 40 ℃; Inert atmosphere; Schlenk technique;

DOI:10.1055/a-1328-0352

Reference yield:

2-bromoanisole (578-57-4) + tert-butylmagnesium chloride (677-22-5) → 2-tert-butylanisole (2944-48-1) + 1-isobutyl-2-methoxybenzene (91967-51-0)

Guidance literature:

tert-butylmagnesium chloride; With bis(acetylacetonate)nickel(II); n-butyllithium; C₂₉H₃₅N₂⁽¹⁺⁾*BH₄^(1-); In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; hexane; at 0 ℃; for 0.166667h; Inert atmosphere;

2-bromoanisole; In tetrahydrofuran; 1-methyl-pyrrolidin-2-one; hexane; at 0 - 25 ℃; Overall yield = 33 %; Overall yield = 21.9 mg; Inert atmosphere;

DOI:10.1016/j.tetlet.2016.06.042

upstream raw materials:

1-(2-methoxyphenyl)-2-methylprop-1-ene

1-methoxy-2-(2-methylallyl)benzene

diisobutylaluminum chloride

2-methoxyphenyllithium

Downstream raw materials:

4-iodo-2-isobutylanisole

2-isobutylphenol