3-Phenylhexane

Base Information

• Chemical Name: 3-Phenylhexane
• CAS No.: 4468-42-2
• Molecular Formula: C12H18
• Molecular Weight: 162.275
• UNII: KIQ0N3DUG5
• DSSTox Substance ID: DTXSID4041492
• Nikkaji Number: J114.122H
• ChEMBL ID: CHEMBL3182272
• Mol file: 4468-42-2.mol

Synonyms:3-Phenylhexane;hexan-3-ylbenzene;Benzene, (1-ethylbutyl)-;4468-42-2;Hexane, 3-phenyl-;KIQ0N3DUG5;DTXSID4041492;1-(HEXAN-3-YL)BENZENE;3-(3-Hexyl)phenol;(1-ETHYLBUTYL)BENZENE;(3-Hexyl)benzene;UNII-KIQ0N3DUG5;(1-Ethylbutyl)benzene #;CHEMBL3182272;DTXCID2021492;SLVCCWGFGQVDMN-UHFFFAOYSA-N;Tox21_301226;AKOS006280708;NCGC00255482-01;CAS-4468-42-2

Chemical Property of 3-Phenylhexane

Chemical Property:

• Vapor Pressure: 0.243mmHg at 25°C
• Melting Point: -55.4°C
• Refractive Index: 1.4859
• Boiling Point: 213.1°Cat760mmHg
• 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:

97% ^*data from raw suppliers

1-(hexan-3-yl)benzene 95 ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CC)C1=CC=CC=C1

Technology Process of 3-Phenylhexane

There total 38 articles about 3-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: 71.0%

3-bromohexane (3377-87-5) + phenylmagnesium bromide → 3-phenylhexane (4468-42-2)

Guidance literature:

With iron(III) acetylacetonate; N,N,N,N,-tetramethylethylenediamine; hexamethylenetetramine; In tetrahydrofuran; at 0 ℃; for 1.33333h;

DOI:10.1002/anie.200700742

Reference yield: 12.0%

hexane (110-54-3) + diphenylzinc (1078-58-6) → tetrahydro-2-phenylfuran (16133-83-8) + biphenyl (92-52-4,1594-86-1) + 3-phenylhexane (4468-42-2) + 2-phenylhexane (6031-02-3)

Guidance literature:

With iron(III)-acetylacetonate; iodomesitylene; 4,5-bis(diphenylphosphino)-9,9-dimethylxanthene; In tetrahydrofuran; at 0 ℃; for 24h; Inert atmosphere;

DOI:10.1021/ol400056z

Reference yield:

hexane (110-54-3) + benzene (71-43-2,26181-88-4,54682-86-9,13967-78-7,174973-66-1) → hexylbenzene (1077-16-3) + 1-phenyl-1-cyclohexane (827-52-1,5379-26-0) + 3-phenylhexane (4468-42-2) + 2-phenylhexane (6031-02-3)

Guidance literature:

With Pt/H-ZSM-5 zeolite; at 205 ℃; for 24h;

DOI:10.1039/b922789j

upstream raw materials:

3-phenyl-hex-3ξ-ene

3-Phenyl-3-hexanol

1-hexene

benzene

Downstream raw materials:

3-hexylcyclohexane

3-(4-Bromphenyl)-hexan

3-(2-Bromphenyl)-hexan

2-phenylhexane