Octyl nitrate

Base Information

• Chemical Name: Octyl nitrate
• CAS No.: 629-39-0
• Molecular Formula: C8H17NO3
• Molecular Weight: 175.228
• UN Number: 1993
• DSSTox Substance ID: DTXSID3060873
• Wikidata: Q81989211
• Mol file: 629-39-0.mol

Synonyms:Octyl nitrate;629-39-0;NITRIC ACID, OCTYL ESTER;n-Octyl nitrate;1-Octyl nitrate;nitric acid octyl ester;SCHEMBL273330;DTXSID3060873;AKOS006275747

Chemical Property of Octyl nitrate

Chemical Property:

• Vapor Pressure: 0.207mmHg at 25°C
• Refractive Index: 1.434
• Boiling Point: 216.3 °C at 760 mmHg
• Flash Point: 72.8 °C
• PSA: 55.05000
• Density: 0.974 g/cm³
• LogP: 3.07840
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 175.12084340
• Heavy Atom Count: 12
• Complexity: 111
• Transport DOT Label: Flammable Liquid

Purity/Quality:

98%Min ^*data from raw suppliers

Octylnitrate 98% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Octyl nitrate

There total 4 articles about Octyl nitrate 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: 55.0%

di-n-octyl ether (629-82-3) → octyl nitrate (629-39-0) + Octanoic acid (124-07-2)

Guidance literature:

With sulfuric acid; nitric acid; at 15 ℃; for 0.5h; Further Variations:; Reagents; Product distribution;

DOI:10.1023/A:1015594407008

Reference yield:

n-octyl acetate (112-14-1) → octyl nitrite (629-46-9) + octyl nitrate (629-39-0) + oenanthic acid (111-14-8) + Octanoic acid (124-07-2) + hexanoic acid (142-62-1)

Guidance literature:

With calcium(II) nitrate; nitric acid; at 75 ℃; for 48h; Product distribution;

DOI:10.1021/j100369a082

Reference yield:

nitronium tetrafluoborate + octanol (111-87-5) → octyl nitrate (629-39-0) + hydrogen fluoride (7664-39-3,12381-92-9,32057-09-3,74835-82-8) + boron trifluoride (7637-07-2)

Guidance literature:

upstream raw materials:

octane

n-octyl acetate

di-n-octyl ether

octanol

Downstream raw materials:

octanol

Refernces

• 1、 Franzyshen, S. K.,Schiavelli, M. D.,Stocker, K. D.,Ingram, M. D.. "Proton Acidity and Chemical Reactivity in Molten Salt Hydrates". . p. 2684 - 2688. Retrieved 2007/10/02.