1-(4-Octylphenyl)ethanone

Base Information

• Chemical Name: 1-(4-Octylphenyl)ethanone
• CAS No.: 10541-56-7
• Molecular Formula: C16H24O
• Molecular Weight: 232.366
• Hs Code.: 29143990
• European Community (EC) Number: 813-245-0
• NSC Number: 168987
• DSSTox Substance ID: DTXSID3065116
• Nikkaji Number: J30.877C
• Wikidata: Q72497673
• Mol file: 10541-56-7.mol

Synonyms:1-(4-Octylphenyl)ethanone;10541-56-7;4'-n-Octylacetophenone;p-Octylacetophenone;4'-Octylacetophenone;4-n-Octylacetophenone;Ethanone, 1-(4-octylphenyl)-;p-n-Octylacetophenone;Acetophenone, 4'-octyl-;1-(4-octylphenyl)ethan-1-one;NSC 168987;p-octylaceto-phenone;NSC168987;SCHEMBL965453;1-(4-Octylphenyl)ethanone #;Ethanone,1-(4-octylphenyl)-;AMY728;4\'-N-OCTYLACETOPHENONE;DTXSID3065116;CHEBI:189354;4'-n-Octylacetophenone, >/=97%;MFCD00043682;AKOS015890857;NSC-168987;AS-58508;CS-0152268;FT-0619329;O0207;D84198

Chemical Property of 1-(4-Octylphenyl)ethanone

Chemical Property:

• Appearance/Colour: white powder
• Vapor Pressure: 8.38E-05mmHg at 25°C
• Melting Point: 77-83 °C
• Refractive Index: 1.494
• Boiling Point: 340.8 °C at 760 mmHg
• Flash Point: 143 °C
• PSA: 17.07000
• Density: 0.919 g/cm³
• LogP: 4.79220
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 5.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 8
• Exact Mass: 232.182715385
• Heavy Atom Count: 17
• Complexity: 202

Purity/Quality:

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

4''-Octylacetophenone ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC1=CC=C(C=C1)C(=O)C
• Uses: 4''-Octylacetophenone is an intermediate in the synthesis of Diethyl 2-Acetamido-2-[2-(4-octylphenyl)-2-oxo-ethyl]malonate (D443140), a reactant that has been used in the preparation of the immunosuppressive agent FRY-720 (F805000).

Technology Process of 1-(4-Octylphenyl)ethanone

There total 21 articles about 1-(4-Octylphenyl)ethanone 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: 96.0%

Octylbenzene (2189-60-8) + acetyl chloride (75-36-5) → 4-n-octylacetophenone (10541-56-7)

Guidance literature:

aluminium chloride; In dichloromethane;

Reference yield: 93.0%

n-octylboronic acid (28741-08-4) + para-bromoacetophenone (99-90-1) → 4-n-octylacetophenone (10541-56-7)

Guidance literature:

With potassium carbonate; bis(η3-allyl-μ-chloropalladium(II)); (1RS,2RS,3SR,4SR)-1,2,3,4-tetrakis((diphenylphosphanyl)methyl)cyclopentane; In xylene; at 130 ℃; for 20h;

DOI:10.1016/j.tet.2004.03.009

Reference yield: 91.0%

oct-1-ene (111-66-0,25068-25-1) + para-bromoacetophenone (99-90-1) → 4-n-octylacetophenone (10541-56-7)

Guidance literature:

oct-1-ene; With 9-borabicyclo[3.3.1]nonane dimer; In tetrahydrofuran; at 20 ℃; for 17h;

para-bromoacetophenone; With potassium phosphate; 2H⁽¹⁺⁾*Cl₄Pd^(2-)*2H₃N; poly[N-isopropylacrylamide-co-diphenyl(4'-styryl)phosphine]; In tetrahydrofuran; 1,4-dioxane; at 100 ℃; for 1.5h;

DOI:10.1021/jo034354v

upstream raw materials:

Octylbenzene

acetyl chloride

n-octyltrifluorosilane

4-acetophenyl triflate

Downstream raw materials:

α-bromomethyl p(n-octyl)phenyl cetone

5-(4-octylphenyl)-1,3,4-thiadiazol-2-amine

3-(2-chloro-3,3,3-trifluoroprop-1-en-1-yl)-2,2-dimethyl-N-(5-(4-octylphenyl)-1,3,4-thiadiazol-2-yl)cyclopropanecarboxamide

4-octylbenzoic acid

Refernces

• 1、 He, Yuli,Han, Bo,Zhu, Shaolin. "Terminal-Selective C(sp3)-H Arylation: NiH-Catalyzed Remote Hydroarylation of Unactivated Internal Olefins". supporting information. p. 2253 - 2264. Retrieved 2021/05/05.
• 2、 Sheng, Jie,Ni, Hui-Qi,Zhang, Hao-Ran,Zhang, Kai-Fan,Wang, Yi-Ning,Wang, Xi-Sheng. "Nickel-Catalyzed Reductive Cross-Coupling of Aryl Halides with Monofluoroalkyl Halides for Late-Stage Monofluoroalkylation". supporting information. p. 7634 - 7639. Retrieved 2018/06/26.