2-Phenyloctane

Base Information

• Chemical Name: 2-Phenyloctane
• CAS No.: 777-22-0
• Molecular Formula: C14H22
• Molecular Weight: 190.329
• NSC Number: 123361
• DSSTox Substance ID: DTXSID901321244
• Nikkaji Number: J114.107D
• Mol file: 777-22-0.mol

Synonyms:2-Phenyloctane;Octane, 2-phenyl-;Benzene, (1-methylheptyl)-;(1-Methylheptyl)benzene;octan-2-ylbenzene;NSC123361;(1-Methylheptyl)benzene #;GTYIGAUPHJCMLF-UHFFFAOYSA-N;DTXSID901321244;AKOS006294820;NSC-123361

Chemical Property of 2-Phenyloctane

Chemical Property:

• Vapor Pressure: 0.0305mmHg at 25°C
• Melting Point: -38.9°C
• Refractive Index: 1.4837
• Boiling Point: 252.6°Cat760mmHg
• Flash Point: 99.6°C
• PSA: 0.00000
• Density: 0.857g/cm³
• LogP: 4.76050
• Water Solubility.: 301.7ug/L(temperature not stated)
• XLogP3: 5.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 6
• Exact Mass: 190.172150702
• Heavy Atom Count: 14
• Complexity: 122

Purity/Quality:

99%min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC(C)C1=CC=CC=C1

Technology Process of 2-Phenyloctane

There total 22 articles about 2-Phenyloctane 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: 93.0%

(2R)-2-bromooctane (5978-55-2) → biphenyl (92-52-4,1594-86-1) + 2-phenyloctane (777-22-0)

Guidance literature:

(2R)-2-bromooctane; [Fe(C₂H₄)4][Li(tmeda)]2; In tetrahydrofuran; at -20 ℃;

phenyl magnesium halide; In tetrahydrofuran; diethyl ether; at -20 ℃; Further stages.;

DOI:10.1021/ja801466t

Reference yield: 93.0%

phenylmagnesium bromide + (2R)-2-bromooctane (5978-55-2) → 2-phenyloctane (777-22-0)

Guidance literature:

[Li(tmeda)]2[Fe(C₂H₄)4]; In tetrahydrofuran; at -20 ℃;

DOI:10.1002/anie.200460504

Reference yield: 90.0%

2-Octyl tosylate (1028-12-2) + phenylmagnesium bromide (100-58-3) → 2-phenyloctane (777-22-0)

Guidance literature:

phenylmagnesium bromide; With ZnI₂(tmeda); In tetrahydrofuran;

2-Octyl tosylate; With iron(III) chloride; In tetrahydrofuran; at 0 - 25 ℃;

DOI:10.1021/ol901610a

upstream raw materials:

octanol

benzene

oct-1-ene

bromobenzene

Downstream raw materials:

hexabromobenzene

1-[4-(1-methyl-heptyl)-phenyl]-ethanone

benzoic acid

4-(octan-2-yl)aniline

Refernces

• 1、 Lanin,Bannykh,Vlasenko,Krotova,Obrezkov,Shilina. "Adsorption and catalytic properties of sulfated aluminum oxide modified with cobalt ions". . p. 36 - 43. Retrieved 2017/02/19.
• 2、 Lee, Chin-Sheng,Kuo, Cheng-Po,Chang, Chiou-Ling,Chuang, Ching-Nan,Lee, Mandy M.,Sun, Shih-Sheng,Leung, Man-Kit. "The thermofluoric behavior of poly(fluorenetolyldiphenylamine)-oxadiazole pair in a polymer matrix". . p. 20227 - 20236. Retrieved 2013/11/06.