Octylbenzene

Base Information

• Chemical Name: Octylbenzene
• CAS No.: 2189-60-8
• Molecular Formula: C14H22
• Molecular Weight: 190.329
• Hs Code.: 2902909090
• European Community (EC) Number: 218-582-1
• NSC Number: 404115
• UNII: P5EAX722SI
• DSSTox Substance ID: DTXSID2062240
• Nikkaji Number: J114.106F
• Wikidata: Q63392288
• Mol file: 2189-60-8.mol

Synonyms:n-octylbenzene

Chemical Property of Octylbenzene

Chemical Property:

• Appearance/Colour: colourless liquid
• Vapor Pressure: 0.0158mmHg at 25°C
• Melting Point: -36 °C(lit.)
• Refractive Index: n20/D 1.484(lit.)
• Boiling Point: 264.5 °C at 760 mmHg
• Flash Point: 106.6 °C
• PSA: 0.00000
• Density: 0.86 g/cm³
• LogP: 4.58960
• XLogP3: 6.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 7
• Exact Mass: 190.172150702
• Heavy Atom Count: 14
• Complexity: 111

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Safety Statements: S23:; S24/25:

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCCC1=CC=CC=C1

Technology Process of Octylbenzene

There total 165 articles about Octylbenzene 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: 36.0%

iodobenzene (591-50-4) + 1-Iodooctane (629-27-6) → biphenyl (92-52-4,1594-86-1) + Hexadecane (544-76-3) + Octylbenzene (2189-60-8)

Guidance literature:

With pyridine; manganese; (4,4'-(di-tert-butyl)-2,2'-bipyridine)Ni(cod); In N,N-dimethyl-formamide; at 60 ℃; Reagent/catalyst; Sealed tube;

DOI:10.1021/ja407589e

Reference yield: 23.0%

1-bromo-octane (111-83-1) + phenylmagnesium chloride (100-59-4) → octane (111-65-9) + 2-octene (111-67-1) + oct-1-ene (111-66-0,25068-25-1) + Hexadecane (544-76-3) + Octylbenzene (2189-60-8)

Guidance literature:

In tetrahydrofuran; at 80 ℃; for 24h; Inert atmosphere;

DOI:10.1021/ol900208n

Reference yield: 3.0%

iodobenzene (591-50-4) + 1-Iodooctane (629-27-6) + carbon monoxide (201230-82-2) → Octylbenzene (2189-60-8) + 1-phenylnonan-1-one (6008-36-2)

Guidance literature:

With copper; zinc; tetrakis(triphenylphosphine) palladium⁽⁰⁾; In tetrahydrofuran; at 50 ℃; for 23h; under 760 Torr;

DOI:10.1016/S0040-4039(00)94298-9

upstream raw materials:

bromobenzene

n-chlorooctane

1-Iodooctane

1-bromo-octane

Downstream raw materials:

4-oxo-4-(4-octyl-phenyl)-trans-crotonic acid

4-(4-octyl-phenyl)-4-oxo-butyric acid

4-octylbenzoic acid

1-(4-octyl-phenyl)-propan-1-one

Refernces

• 1、 Dutt, Sunil,Kumar, Raj,Siril, Prem Felix. "Green synthesis of a palladium-polyaniline nanocomposite for green Suzuki-Miyaura coupling reactions". . p. 33786 - 33791. Retrieved 2015.
• 2、 Vinigari, Krishna,Jonnada, Krishna,Mohammed, Noorjahan,Kotu, Girija Mangatayaru. "An alternative efficient approach for the synthesis of Fingolimod hydrochloride". . p. 39 - 48. Retrieved 2019.
• 3、 Jones, Andrew C.,Nicholson, William I.,Leitch, Jamie A.,Browne, Duncan L.. "A Ball-Milling-Enabled Cross-Electrophile Coupling". supporting information. p. 6337 - 6341. Retrieved 2021/08/23.
• 4、 Chernowsky, Colleen P.,Chmiel, Alyah F.,Wickens, Zachary K.,Williams, Oliver P.,Yeung, Charles S.. "Non-innocent Radical Ion Intermediates in Photoredox Catalysis: Parallel Reduction Modes Enable Coupling of Diverse Aryl Chlorides". supporting information. p. 10882 - 10889. Retrieved 2021/07/31.