4-Hexylaniline

Base Information

• Chemical Name: 4-Hexylaniline
• CAS No.: 33228-45-4
• Molecular Formula: C12H19N
• Molecular Weight: 177.29
• Hs Code.: 29214990
• European Community (EC) Number: 251-409-8
• UNII: U3C0879ZGC
• DSSTox Substance ID: DTXSID5040708
• Nikkaji Number: J151.147E
• Wikidata: Q27290637
• ChEMBL ID: CHEMBL3189026
• Mol file: 33228-45-4.mol

Synonyms:4-Hexylaniline;33228-45-4;Benzenamine, 4-hexyl-;4-N-Hexylaniline;p-Hexylaniline;4-Hexylbenzenamine;p-n-Hexylaniline;ANILINE, (p-HEXYL)-;BRN 2085111;EINECS 251-409-8;UNII-U3C0879ZGC;U3C0879ZGC;DTXSID5040708;4-12-00-02868 (Beilstein Handbook Reference);4-hexylphenylamine;ANILINE, P-HEXYL-;SCHEMBL595535;CHEMBL3189026;DTXCID3020708;Tox21_302012;MFCD00007927;AKOS015839945;4-Hexylaniline, technical grade, 90%;CS-W019284;DS-5420;NCGC00164093-01;NCGC00255570-01;LS-19835;CAS-33228-45-4;FT-0639088;H0890;O11232;A821679;J-019099;J-515449;Q27290637

Chemical Property of 4-Hexylaniline

Chemical Property:

• Appearance/Colour: clear yellow to red liquid
• Vapor Pressure: 0.00309mmHg at 25°C
• Melting Point: -45°C (estimate)
• Refractive Index: n20/D 1.525(lit.)
• Boiling Point: 283.822 °C at 760 mmHg
• PKA: 5.00±0.10(Predicted)
• Flash Point: 121.362 °C
• PSA: 26.02000
• Density: 0.93 g/cm³
• LogP: 3.97280
• Storage Temp.: under inert gas (nitrogen or Argon) at 2–8 °C
• Sensitive.: Light Sensitive
• Water Solubility.: Insoluble in water.
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 177.151749610
• Heavy Atom Count: 13
• Complexity: 114

Purity/Quality:

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

4-Hexylaniline ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCC1=CC=C(C=C1)N
• Uses: 4-Hexylaniline is used in the fabrication of RP/ion-exchange, mixed-mode, monolithic materials for capillary LC. The product is dye stuff intermediate, yet it may use to manufacture the medicine 4-Hexylaniline has been used in the preparation of stable ruthenium nanoparticles.

Technology Process of 4-Hexylaniline

There total 18 articles about 4-Hexylaniline 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: 87.0%

1-(4-nitrophenyl)hexane (38395-78-7) → 4-hexylaniline (33228-45-4)

Guidance literature:

With hydrogen; palladium on activated charcoal; In ethanol;

DOI:10.1016/0223-5234(92)90188-7

Reference yield: 81.0%

→ 4-hexylaniline (33228-45-4)

Guidance literature:

With platinum(IV) oxide; hydrogen; In ethanol; for 2h;

Reference yield: 39.0%

1-hexene (592-41-6,25067-06-5) + 4-chloro-aniline (106-47-8) → 4-hexylaniline (33228-45-4) + 4-(1-methylpentyl)aniline (357192-59-7) + aniline (62-53-3) + 4-(1-(chloromethyl)pentyl)aniline

Guidance literature:

With sodium tetrahydroborate; In acetonitrile; Further byproducts given; UV-irradiation;

DOI:10.1016/S0040-4039(01)00709-2

upstream raw materials:

hexylbenzene

1-(4-nitrophenyl)hexane

aniline

hexan-1-ol

Downstream raw materials:

2,6-Diethyl-4-hexyl-phenylamine

C₂₂H₂₂N₂O₇S₂^(2-)*2Na⁽¹⁺⁾

2-[(4-Hexyl-phenyl)-hydrazono]-malonic acid

Oxalsaeure-N,N-bis(4-n-hexylphenyl)amid

Refernces

• 1、 -. "CLASS II HMG-COA REDUCTASE INHIBITORS AND METHODS OF USE". Paragraph 0050. . Retrieved 2014/01/08.
• 2、 Coppo, Paolo,Fagnoni, Maurizio,Albini, Angelo. "Photochemical conversion of 4-chloroaniline into 4-alkylanilines". . p. 4271 - 4273. Retrieved 2007/10/03.