ISOAMYLBENZENE

Base Information

• Chemical Name: ISOAMYLBENZENE
• CAS No.: 2049-94-7
• Molecular Formula: C11H16
• Molecular Weight: 148.248
• Hs Code.: 2902909090
• European Community (EC) Number: 218-075-5
• NSC Number: 62142
• UNII: D6FF9OY109
• DSSTox Substance ID: DTXSID30174465
• Nikkaji Number: J95.689I
• Wikidata: Q83044546
• Mol file: 2049-94-7.mol

Synonyms:Benzene,isoamyl- (4CI);Benzene, isopentyl- (6CI,7CI,8CI);(3-Methylbutyl)benzene;1-Phenyl-3-methylbutane;2-Methyl-4-phenylbutane;3-Methyl-1-phenylbutane;Isoamylbenzene;Isopentylbenzene;NSC 62142;

Chemical Property of ISOAMYLBENZENE

Chemical Property:

• Vapor Pressure: 0.662mmHg at 25°C
• Melting Point: -44.72°C (estimate)
• Refractive Index: n20/D 1.486
• Boiling Point: 193 °C at 760 mmHg
• Flash Point: 65 °C
• PSA: 0.00000
• Density: 0.861 g/cm³
• LogP: 3.27520
• Storage Temp.: Store below +30°C.
• XLogP3: 4.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 3
• Exact Mass: 148.125200510
• Heavy Atom Count: 11
• Complexity: 88.2

Purity/Quality:

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

(3-Methylbutyl)benzene ^*data from reagent suppliers

Safty Information:

• Safety Statements: 23-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)CCC1=CC=CC=C1

Technology Process of ISOAMYLBENZENE

There total 64 articles about ISOAMYLBENZENE 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%

3-methyl-1-phenyl-1-butene (15325-61-8,1608-28-2,15325-56-1) → (3-methylbutyl)benzene (2049-94-7)

Guidance literature:

With palladium 10% on activated carbon; hydrogen; In ethyl acetate;

DOI:10.1021/jacs.1c03872

Reference yield: 92.0%

1,1-diiodo-2-phenylethane (29443-54-7) + isopropylmagnesium chloride (1068-55-9) → (3-methylbutyl)benzene (2049-94-7)

Guidance literature:

1,1-diiodo-2-phenylethane; isopropylmagnesium chloride; In tetrahydrofuran; at -78 - -60 ℃;

With methanol;

DOI:10.1002/(SICI)1521-3773(20000417)39:8<1462::AID-ANIE1462>3.0.CO;2-B

Reference yield: 85.0%

2-fluoro-2-methyl-4-phenylbutane (19031-66-4) → (3-methylbutyl)benzene (2049-94-7)

Guidance literature:

With triethylsilane; boron trifluoride diethyl etherate; In dichloromethane; at -20 ℃; for 8h;

DOI:10.1016/j.tetlet.2004.01.145

upstream raw materials:

isopentyl iodide

phenyl sodium

3-methyl-1-phenylbutan-1-one

α,β,β-trimethylstyrene

Downstream raw materials:

4'-Ethoxy-4-(3-methylbutyl)-α-chlor-trans-stilben

1-isopentyl-4-nitro-benzene

1-isopentyl-2-nitro-benzene

2,2,3,3,3-pentafluoropropyl (3-methyl-1-phenylbutyl)sulfamate

Refernces

• 1、 Brunard, Erwan,Boquet, Vincent,Van Elslande, Elsa,Saget, Tanguy,Dauban, Philippe. "Catalytic Intermolecular C(sp3)-H Amination: Selective Functionalization of Tertiary C-H Bonds vs Activated Benzylic C-H Bonds". supporting information. p. 6407 - 6412. Retrieved 2021/05/29.
• 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.