4-Methyloctane

Base Information

• Chemical Name: 4-Methyloctane
• CAS No.: 2216-34-4
• Molecular Formula: C9H20
• Molecular Weight: 128.258
• European Community (EC) Number: 218-687-2
• NSC Number: 23691
• DSSTox Substance ID: DTXSID90862876
• Nikkaji Number: J96.505G
• Wikidata: Q2816675
• Metabolomics Workbench ID: 5131
• Mol file: 2216-34-4.mol

Synonyms:4-METHYLOCTANE;2216-34-4;Octane, 4-methyl-;EINECS 218-687-2;NSC 23691;4-methyl-octane;4-methyl octane;1,3-dimethylheptane;DTXSID90862876;NSC23691;LMFA11000433;MFCD00039963;NSC-23691;FT-0634138;Q2816675

Chemical Property of 4-Methyloctane

Chemical Property:

• Vapor Pressure: 7.26mmHg at 25°C
• Melting Point: -113.3 °C
• Boiling Point: 141.6 °C at 760 mmHg
• Flash Point: 24.2 °C
• PSA: 0.00000
• Density: 0.722 g/cm³
• LogP: 3.61280
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 0
• Rotatable Bond Count: 5
• Exact Mass: 128.156500638
• Heavy Atom Count: 9
• Complexity: 48

Purity/Quality:

99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s): F
• Hazard Codes: F

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Solvents -> Aliphatics, Saturated (
• Canonical SMILES: CCCCC(C)CCC

Technology Process of 4-Methyloctane

There total 30 articles about 4-Methyloctane 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: 99.0%

2-iodopentane (637-97-8) → 4-methyloctane (2216-34-4)

Guidance literature:

With Li₂[di-n-butylcyanocuprate]; In tetrahydrofuran; at -50 ℃; for 2h;

DOI:10.1021/jo00195a009

Reference yield: 94.0%

2-bromopentane (107-81-3) → 4-methyloctane (2216-34-4)

Guidance literature:

With Li₂[di-n-butylcyanocuprate]; In tetrahydrofuran; 1) 0 deg C, 2h, 2) RT, 1h;

DOI:10.1021/jo00195a009

Reference yield: 63.0%

n-butyllithium (109-72-8,29786-93-4) + 2-bromopentane (107-81-3) → 4-methyloctane (2216-34-4)

Guidance literature:

With copper(I) thiocyanate; In tetrahydrofuran; at 0 ℃; for 3h; Mechanism; Product distribution; other reagents: CuI;

DOI:10.1021/jo00152a026

upstream raw materials:

4-methyl-4-octanol

n-butylcyclopentane

6-bromo-4-methyl-oct-2-ene

2-butyl-penta-1,4-diene

Downstream raw materials:

1-Methyl-3-ethylbenzene

phenylpropane

Refernces

• 1、 -. "GAS-TO-LIQUID REACTOR AND METHOD OF USING". Paragraph 0140-0142. . Retrieved 2019/08/15.
• 2、 Haas, Andreas,Rabl, Sandra,Ferrari, Marco,Calemma, Vincenzo,Weitkamp, Jens. "Ring opening of decalin via hydrogenolysis on Ir/- and Pt/silica catalysts". experimental part. p. 97 - 109. Retrieved 2012/07/13.