4-Nitrohexanoic acid

Base Information

• Chemical Name: 4-Nitrohexanoic acid
• CAS No.: 5470-67-7
• Molecular Formula: C₆H₁₁NO₄
• Molecular Weight: 161.158
• NSC Number: 27965
• DSSTox Substance ID: DTXSID90282777

Synonyms:4-nitrohexanoic acid;5470-67-7;NSC27965;SCHEMBL8371518;DTXSID90282777;NSC 27965;NSC-27965

Chemical Property of 4-Nitrohexanoic acid

Chemical Property:

• Vapor Pressure: 9.3E-05mmHg at 25°C
• Boiling Point: 315.6°C at 760 mmHg
• Flash Point: 142.4°C
• Density: 1.19g/cm³
• XLogP3: 0.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 161.06880783
• Heavy Atom Count: 11
• Complexity: 151

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 4-Nitrohexanoic acid

There total 4 articles about 4-Nitrohexanoic acid 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:

4-nitro-hexanoic acid ethyl ester (59925-14-3) → 4-nitro-hexanoic acid (5470-67-7)

Guidance literature:

With hydrogenchloride;

DOI:10.1021/ja01623a039

Reference yield:

methyl 4-nitrohexanoate (13064-28-3) → 4-nitro-hexanoic acid (5470-67-7)

Guidance literature:

Multistep reaction; (i) H₂, Raney-Ni, (ii) aq. HCl;

DOI:10.1246/bcsj.49.3181

Reference yield:

1-Nitropropane (108-03-2) + ethyl acrylate (140-88-5,9003-32-1) + tert-butyl alcohol (75-65-0) → 4-nitro-hexanoic acid (5470-67-7)

Guidance literature:

upstream raw materials:

4-nitro-hexanoic acid ethyl ester

methyl 4-nitrohexanoate

1-Nitropropane

ethyl acrylate

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