1-Nitroheptane

Base Information

• Chemical Name: 1-Nitroheptane
• CAS No.: 693-39-0
• Molecular Formula: C7H15 N O2
• Molecular Weight: 145.202
• Hs Code.: 2904209090
• UNII: 7QW64S4LUE
• DSSTox Substance ID: DTXSID60219353
• Nikkaji Number: J95.678C
• Wikidata: Q27161359
• Mol file: 693-39-0.mol

Synonyms:1-Nitroheptane;693-39-0;Heptane, 1-nitro-;nitroheptane;1-nitro-heptane;7QW64S4LUE;CCRIS 7160;nitroheptan;UNII-7QW64S4LUE;SCHEMBL264832;CHEBI:89173;DTXSID60219353;MFCD00096255;AKOS006272142;SY266539;Q27161359

Chemical Property of 1-Nitroheptane

Chemical Property:

• Vapor Pressure: 0.452mmHg at 25°C
• Refractive Index: 1.4262 (estimate)
• Boiling Point: 194°C at 760 mmHg
• PKA: 8.72±0.29(Predicted)
• Flash Point: 75.1°C
• PSA: 45.82000
• Density: 0.925g/cm³
• LogP: 2.75670
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 145.110278721
• Heavy Atom Count: 10
• Complexity: 88.1

Purity/Quality:

99%, ^*data from raw suppliers

1-Nitroheptane ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 1-Nitroheptane

There total 23 articles about 1-Nitroheptane 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: 92.0%

→ 1-nitroheptane (693-39-0) + 1-nitrodecane (4609-87-4)

Guidance literature:

Reference yield: 90.0%

1-Bromoheptane (629-04-9) → 1-nitroheptane (693-39-0)

Guidance literature:

With tetradecyl(trihexyl)phosphonium bistriflimide; sodium nitrite; In water; at 90 ℃; for 6h;

DOI:10.1002/chem.200600653

Reference yield: 70.0%

1-Iodoheptane (4282-40-0) → 1-nitroheptane (693-39-0) + 1-heptyl nitrite (629-43-6)

Guidance literature:

With sodium nitrite; In N,N-dimethyl-formamide; for 6h; Ambient temperature;

upstream raw materials:

1-Bromoheptane

1-Iodoheptane

1-heptanal oxime

n-heptane

Downstream raw materials:

1-Heptylamine

oenanthic acid

2-Nitro-2-hexyl-propandiol-(1,3)

1-nitro-1-(phenylsulfonyl)heptane

Refernces

• 1、 Woodcock, Steven R.,Salvatore, Sonia R.,Freeman, Bruce A.,Schopfer, Francisco J.. "Synthesis of 9- and 12-nitro conjugated linoleic acid: Regiospecific isomers of naturally occurring conjugated nitrodienes". supporting information. . Retrieved 2021/09/13.
• 2、 Palmieri, Alessandr,Gabrielli, Serena,Ballini, Roberto. "Easy and direct conversion of tosylates and mesylates into nitroalkanes". . p. 533 - 536. Retrieved 2013/04/24.