2-Phenylhexane

Base Information

• Chemical Name: 2-Phenylhexane
• CAS No.: 6031-02-3
• Molecular Formula: C12H18
• Molecular Weight: 162.275
• Hs Code.: 2902909090
• UNII: 8I5F5V031E
• DSSTox Substance ID: DTXSID9041447
• Nikkaji Number: J113.055B
• Wikipedia: 2-Phenylhexane
• Wikidata: Q4596919
• Mol file: 6031-02-3.mol

Synonyms:2-PHENYLHEXANE;Benzene, (1-methylpentyl)-;hexan-2-ylbenzene;6031-02-3;Hexane, 2-phenyl-;(Hexan-2-yl)benzene;8I5F5V031E;(1-Methylpentyl)benzene;(1-Methylpentyl)benzene #;UNII-8I5F5V031E;DTXSID9041447;2-PHENYLHEXANE, (+/-)-;AKOS006275436;Q4596919

Chemical Property of 2-Phenylhexane

Chemical Property:

• Vapor Pressure: 0.315mmHg at 25°C
• Melting Point: -25.43°C (estimate)
• Refractive Index: 1.4920
• Boiling Point: 208°C at 760 mmHg
• Flash Point: 74.2°C
• PSA: 0.00000
• Density: 0.858g/cm³
• LogP: 3.98030
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 4
• Exact Mass: 162.140850574
• Heavy Atom Count: 12
• Complexity: 101

Purity/Quality:

99% ^*data from raw suppliers

1-(hexan-2-yl)benzene 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Other Classes -> Aromatic Hydrocarbons
• Canonical SMILES: CCCCC(C)C1=CC=CC=C1

Technology Process of 2-Phenylhexane

There total 52 articles about 2-Phenylhexane 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: 100.0%

2-phenylhex-1-ene (20826-80-6) → 2-phenylhexane (6031-02-3)

Guidance literature:

With chloro(1,5-cyclooctadiene)rhodium(I) dimer; hydrogen; (R)-2-diphenylphosphino-2'-diphenylphosphinomethyl-1,1'-binaphthyl; In methanol; benzene; at 30 ℃; for 24h; under 19000 Torr;

DOI:10.1016/S0022-328X(96)06712-5

Reference yield: 93.0%

trifluoro-acetic acid 1-methyl-1-phenyl-pentyl ester → 2-phenylhexane (6031-02-3)

Guidance literature:

With diphenylsilane; at 130 ℃; for 15h;

DOI:10.1016/j.tetlet.2004.02.109

Reference yield: 78.0%

1-phenyl-1-chloropentane (27059-47-8) + dimethyl zinc(II) (544-97-8) → 2-phenylhexane (6031-02-3)

Guidance literature:

With titanium tetrachloride; In dichloromethane; at 0 ℃; for 2h;

upstream raw materials:

1-butylene

ethylbenzene

2-phenylhexan-2-ol

(1-bromoethyl)benzne

Downstream raw materials:

4-(1-methylpentyl)aniline

1-(1-methyl-pentyl)-4-nitro-benzene

hexane

3-methylpentane

Refernces

• 1、 Bykov,Belyaev,Butenko. "New Heterogeneous Alkylation Catalysts Based on Niobium Pentachloride". . p. 688 - 689. Retrieved 2018/10/02.
• 2、 Zhu, Jiangtao,Prez, Manuel,Caputo, Christopher B.,Stephan, Douglas W.. "Use of Trifluoromethyl Groups for Catalytic Benzylation and Alkylation with Subsequent Hydrodefluorination". supporting information. p. 1417 - 1421. Retrieved 2016/02/14.