Methyl 6-nitrohexanoate

Base Information

• Chemical Name: Methyl 6-nitrohexanoate
• CAS No.: 13154-40-0
• Molecular Formula: C7H13NO4
• Molecular Weight: 175.185
• DSSTox Substance ID: DTXSID10454595
• Nikkaji Number: J461.100D
• Wikidata: Q82276206

Synonyms:Methyl 6-nitrohexanoate;13154-40-0;Hexanoic acid, 6-nitro-, methyl ester;6-nitrohexanoic acid methyl ester;SCHEMBL3503182;DTXSID10454595;ZCGHLLAHRBMQLF-UHFFFAOYSA-N;MFCD32642354;SY266582;F86591

Chemical Property of Methyl 6-nitrohexanoate

Chemical Property:

• XLogP3: 0.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 6
• Exact Mass: 175.08445790
• Heavy Atom Count: 12
• Complexity: 152

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: COC(=O)CCCCC[N+](=O)[O-]

Technology Process of Methyl 6-nitrohexanoate

There total 1 articles about Methyl 6-nitrohexanoate 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%

2-nitrocyclohexanone (4883-67-4) + methyl iodide (74-88-4) → 2-methyl-2-nitrocyclohexan-1-one (80594-87-2) + 6-nitrohexanoic acid methyl ester (13154-40-0) + methyl 6-nitroheptanoate (80594-94-1)

Guidance literature:

2-nitrocyclohexanone; With tetra(n-butyl)ammonium hydroxide; In dichloromethane; water; for 0.166667h; Inert atmosphere;

methyl iodide; In dichloromethane; water; at 20 ℃; for 36h; Inert atmosphere;

DOI:10.1016/j.tet.2018.01.055

Reference yield: 73.0%

6-nitrohexanoic acid methyl ester (13154-40-0) + (Z)-1-(4-Fluoro-phenyl)-hept-3-ene-2,5-dione → 6-[2-Ethyl-3-(4-fluoro-phenyl)-4-oxo-cyclopent-2-en-(E)-ylidene]-hexanoic acid methyl ester

Guidance literature:

With 1,8-diazabicyclo[5.4.0]undec-7-ene; In acetonitrile; at 20 ℃; for 6h;

DOI:10.1021/ol0069352

Reference yield: 73.0%

PVS (5535-48-8) + 6-nitrohexanoic acid methyl ester (13154-40-0) → methyl 6-nitro-8-(phenylsulfonyl)octanoate

Guidance literature:

With cetyltrimethylammonium hydroxide; at 20 ℃; for 2h;

DOI:10.1016/j.tet.2004.01.067

upstream raw materials:

2-nitrocyclohexanone

methyl iodide

Downstream raw materials:

ALPROSTADIL

6-keto-PGF_1α methyl ester

prostaglandin E₁ methyl ester

7-[(1R,2R,3R,5S)-3,5-Dihydroxy-2-((E)-(S)-3-hydroxy-oct-1-enyl)-cyclopentyl]-6-oxo-heptanoic acid

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