3-Acetoxy-4-nitrohexane

Base Information

• Chemical Name: 3-Acetoxy-4-nitrohexane
• CAS No.: 3750-83-2
• Molecular Formula: C8H15 N O4
• Molecular Weight: 189.211
• Hs Code.: 2915390090
• European Community (EC) Number: 687-406-7
• DSSTox Substance ID: DTXSID30472130
• Nikkaji Number: J1.693.818A
• Mol file: 3750-83-2.mol

Synonyms:4-ACETOXY-3-NITROHEXANE;3-Acetoxy-4-nitrohexane;3750-83-2;SCHEMBL1652965;DTXSID30472130;LWKNKHVVZLDUEM-UHFFFAOYSA-N

Chemical Property of 3-Acetoxy-4-nitrohexane

Chemical Property:

• PSA: 72.12000
• LogP: 1.90660
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 189.10010796
• Heavy Atom Count: 13
• Complexity: 187

Purity/Quality:

98%Min ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Acetoxy-4-nitrohexane

There total 6 articles about 3-Acetoxy-4-nitrohexane 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: 98.0%

4-Nitrohexan-3-ol (5342-71-2) + acetic anhydride (108-24-7) → 4-acetoxy-3-nitrohexane (3750-83-2)

Guidance literature:

With dmap; In dichloromethane; for 3h; Ambient temperature;

DOI:10.1016/S0040-4020(01)89069-4

Reference yield: 86.0%

4-Nitrohexan-3-ol (5342-71-2) → 4-acetoxy-3-nitrohexane (3750-83-2)

Guidance literature:

With sulfuric acid; acetic anhydride; sodium hydrogencarbonate; In chloroform;

Reference yield: 60.0%

acetic anhydride (108-24-7) + propionaldehyde (123-38-6) + 1-Nitropropane (108-03-2) → 4-acetoxy-3-nitrohexane (3750-83-2)

Guidance literature:

propionaldehyde; 1-Nitropropane; With dmap; at 10 - 20 ℃;

acetic anhydride; In dichloromethane; at 20 ℃; for 24h;

DOI:10.1021/ja907428e

upstream raw materials:

4-Nitrohexan-3-ol

acetic anhydride

acetic acid

1-Nitropropane

Downstream raw materials:

2-ethyl-1-nitro-2-butene

ethyl 3,4-diethyl-1H-pyrrole-2-carboxylate

2-benzyl 3,4-diethyl-1H-pyrrole-2-carboxylate

3-ethyl-1H-pyrrole-2,4-dicarboxylic acid diethyl ester