1-Nitrooctane

Base Information

• Chemical Name: 1-Nitrooctane
• CAS No.: 629-37-8
• Molecular Formula: C8H17 N O2
• Molecular Weight: 159.228
• European Community (EC) Number: 659-737-7
• NSC Number: 3659
• DSSTox Substance ID: DTXSID50212075
• Nikkaji Number: J95.067J
• Wikidata: Q27463705
• Mol file: 629-37-8.mol

Synonyms:1-nitrooctane;629-37-8;Octane, 1-nitro-;1-Nitro octane;1-Nitro-octane;NSC3659;SCHEMBL1117354;DTXSID50212075;NSC 3659;NSC-3659;MFCD00154215;AKOS006271597;SY266562;FT-0652882;A834104;Q27463705;N8C

Chemical Property of 1-Nitrooctane

Chemical Property:

• Vapor Pressure: 0.213mmHg at 25°C
• Melting Point: 15°C
• Refractive Index: 1.4322
• Boiling Point: 208.5°C at 760 mmHg
• Flash Point: 82.1°C
• PSA: 45.82000
• Density: 0.918g/cm³
• LogP: 3.14680
• XLogP3: 3.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 159.125928785
• Heavy Atom Count: 11
• Complexity: 98.8

Purity/Quality:

99% ^*data from raw suppliers

1-NITROOCTANE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of 1-Nitrooctane

There total 9 articles about 1-Nitrooctane 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:

n-Octylamine (111-86-4) → octanol (111-87-5) + 1-methylheptyl octyl ether (20012-47-9) + 1-nitrooctane (629-37-8) + octyl nitrite (629-46-9) + rac-octan-2-ol (4128-31-8,113301-48-7,4128-32-9) + di-n-octyl ether (629-82-3)

Guidance literature:

With water; sodium nitrite; for 18h; Product distribution; Ambient temperature; pH 3.5 (5 M HClO₄);

DOI:10.1021/jo00057a025

Reference yield:

1-Iodooctane (629-27-6) → 1-nitrooctane (629-37-8) + octyl nitrite (629-46-9)

Guidance literature:

With silver(I) nitrite;

Reference yield:

1-bromo-octane (111-83-1) + dimethyl sulfoxide (67-68-5,8070-53-9) → 1-nitrooctane (629-37-8) + octyl nitrite (629-46-9)

Guidance literature:

DOI:10.1021/jo01355a612 DOI:10.1021/ja01588a059

upstream raw materials:

1-Iodooctane

n-Octylamine

C₂₆H₃₂NP

N,N-dimethyl-formamide

Downstream raw materials:

2-Nitro-2-heptylpropandiol-(1,3)

1-(3',5'-dibenzyloxyphenyl)-2-nitronon-1-ene

N-benzylidene-1-octaneamine

N-benzyl-N-octylamine

Refernces

• 1、 Corey, E. J.,Samuelsson, Bertil,Luzzio, Frederick A.. "A NEW METHOD FOR THE SYNTHESIS OF ORGANIC NITRO COMPOUNDS". . p. 3682 - 3683. Retrieved 2007/10/02.