Isobutylbenzene

Base Information

• Chemical Name: Isobutylbenzene
• CAS No.: 538-93-2
• Molecular Formula: C10H14
• Molecular Weight: 134.221
• Hs Code.: DERIVATION
• European Community (EC) Number: 208-706-2
• NSC Number: 24848
• UN Number: 2046,2709
• UNII: FI94T26KGB
• DSSTox Substance ID: DTXSID6027181
• Nikkaji Number: J43.442F
• Wikipedia: Isobutylbenzene
• Wikidata: Q16912105
• Metabolomics Workbench ID: 52336
• ChEMBL ID: CHEMBL195882
• Mol file: 538-93-2.mol

Synonyms:Benzene,isobutyl- (8CI);(2-Methylpropyl)benzene;2-Methyl-1-phenylpropane;

Chemical Property of Isobutylbenzene

Chemical Property:

• Appearance/Colour: Clear colourless liquid
• Vapor Pressure: 4.2 mm Hg ( 37.7 °C)
• Melting Point: -51 °C(lit.)
• Refractive Index: n20/D 1.486(lit.)
• Boiling Point: 175.4 °C at 760 mmHg
• PKA: >14 (Schwarzenbach et al., 1993)
• Flash Point: 49.9 °C
• PSA: 0.00000
• Density: 0.862 g/cm³
• LogP: 2.88510
• Storage Temp.: Flammables area
• Solubility.: 0.01g/l
• Water Solubility.: INSOLUBLE
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 2
• Exact Mass: 134.109550447
• Heavy Atom Count: 10
• Complexity: 78
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99.9% ^*data from raw suppliers

iso-Butylbenzene ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi,N
• Hazard Codes: Xi,N
• Statements: 10-36/37/38-50/53
• Safety Statements: 26-36-61-60

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Aromatic Solvents
• Canonical SMILES: CC(C)CC1=CC=CC=C1
• Physical properties: Clear, colorless, liquid with an odor resembling butylbenzene, tert-butylbenzene, ethylbenzene, or toluene. An odor threshold concentration of 80 μg/kg was reported (quoted, Verschueren, 1983)
• Uses: Isobutylbenzene is used as an intermediate for perfumery and analgesic anti-inflammatory (Ibuprofen). It is also used as an internal standard in the study of increased pigmentation and floral scent levels in Pap1-transgenic petunia.

Technology Process of Isobutylbenzene

There total 158 articles about Isobutylbenzene 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%

2-Methyl-1-phenyl-2-propanol (100-86-7) → 1-phenyl-2-methylpropane (538-93-2)

Guidance literature:

With indium(III) chloride; diphenylsilyl chloride; In 1,2-dichloro-ethane; at 80 ℃; for 3h;

DOI:10.1021/jo0158534

Reference yield: 92.0%

2-methylpropylmagnesium chloride (5674-02-2) + chlorobenzene (108-90-7) → 1-phenyl-2-methylpropane (538-93-2)

Guidance literature:

With iron(II) chloride tetrahydrate; 1,3-bis[2,6-diisopropylphenyl]imidazolium chloride; In tetrahydrofuran; at 70 ℃; for 3h; Inert atmosphere;

DOI:10.1016/j.tetlet.2012.06.048

Reference yield: 85.0%

phenyl isopropyl ketone (611-70-1) → 1-phenyl-2-methylpropane (538-93-2)

Guidance literature:

With hydrogen; In para-xylene; at 80 ℃; for 24h; under 750.075 Torr; chemoselective reaction; Glovebox; Sealed tube;

DOI:10.1021/acs.inorgchem.1c01008

upstream raw materials:

phosgene

diethyl ether

neophyl chloride

bromobenzene

Downstream raw materials:

2-(4-isobutyl-benzoyl)-benzoic acid

1-tert-butyl-4-(2-methylpropyl)benzene

isobutylcyclohexane

1-isobutyl-4-nitrobenzene

Refernces

• 1、 Antil, Neha,Kumar, Ajay,Akhtar, Naved,Newar, Rajashree,Begum, Wahida,Manna, Kuntal. "Metal-Organic Framework-Confined Single-Site Base-Metal Catalyst for Chemoselective Hydrodeoxygenation of Carbonyls and Alcohols". supporting information. p. 9029 - 9039. Retrieved 2021/06/28.
• 2、 Bartfield, Noah M.,Frederich, James H.,Law, James A.. "Site-Specific Alkene Hydromethylation via Protonolysis of Titanacyclobutanes". supporting information. p. 14360 - 14364. Retrieved 2021/05/27.