Isopropyl nitrate

Base Information

• Chemical Name: Isopropyl nitrate
• CAS No.: 1712-64-7
• Molecular Formula: C3H7NO3
• Molecular Weight: 105.093
• Hs Code.: 2920909090
• European Community (EC) Number: 216-983-6
• NSC Number: 88934
• UN Number: 1222
• UNII: UPE48E4UJ4
• DSSTox Substance ID: DTXSID5061908
• Wikipedia: Isopropyl_nitrate
• Wikidata: Q905731
• ChEMBL ID: CHEMBL401410
• Mol file: 1712-64-7.mol

Synonyms:Isopropylnitrate (6CI,7CI);Nitric acid, isopropyl ester (8CI);2-Propyl nitrate;Propan-2-yl nitrate;

Chemical Property of Isopropyl nitrate

Chemical Property:

• Appearance/Colour: Colorless liquid
• Vapor Pressure: 43.7mmHg at 25°C
• Melting Point: -99.99°C
• Refractive Index: n20/D 1.391(lit.)
• Boiling Point: 99.6 °C at 760 mmHg
• Flash Point: 12.8 °C
• PSA: 55.05000
• Density: 1.077 g/cm³
• LogP: 1.12630
• Water Solubility.: Partly miscible in water.
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 1
• Exact Mass: 105.042593085
• Heavy Atom Count: 7
• Complexity: 65.1
• Transport DOT Label: Flammable Liquid

Purity/Quality:

99% ^*data from raw suppliers

Isopropyl nitrate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): O, F, Xn, Xi
• Hazard Codes: O,F,Xn,Xi
• Statements: 5-8-11-20
• Safety Statements: 16-17-33-7/9

MSDS Files:

SDS file from LookChem

Useful:

• Chemical Classes: Nitrogen Compounds -> Nitrates and Nitrites
• Canonical SMILES: CC(C)O[N+](=O)[O-]
• Uses: Isopropyl nitrate is used as a diesel cetane improver. Isopropyl nitrate is a monopropellant with large detonation length scale. This can increase the diagnostic resolution as a result of which it can be used as a substitute for nitromethane, to study homogenous liquid explosives. It can also be used in the synthesis of 1,2-dimethoxy-4-(nitromethyl)benzene, a nitro alkane derivative which can be converted to the corresponding carboxylic acid in a continuous flow reactor via Nef oxidation method.

Technology Process of Isopropyl nitrate

There total 17 articles about Isopropyl 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: 99.0%

2-methylpropionyl peroxynitrate (65424-60-4) → isopropyl nitrate (1712-64-7) + carbon dioxide (124-38-9,18923-20-1)

Guidance literature:

In dodecane; at 20 ℃; for 168h; in the dark;

DOI:10.1021/es00050a023

Reference yield: 87.6%

isopropyl alcohol (67-63-0,8013-70-5) → isopropyl nitrate (1712-64-7)

Guidance literature:

With potassium fluoride; nitrylfluoride; In acetonitrile; at -30 - -20 ℃;

DOI:10.1007/BF02496138

Reference yield: 46.0%

isopropyl alcohol (67-63-0,8013-70-5) → isopropyl nitrate (1712-64-7) + acetone (67-64-1)

Guidance literature:

With nitrate radical; at -0.1 ℃; under 3.7 - 4.3 Torr; Rate constant; Mechanism; Thermodynamic data; also for methanol and ethanol, various temperatures, tropospheric lifetimes for reaction, also with OH, Cl radicals;

DOI:10.1039/ft9959100405

upstream raw materials:

isopropyl alcohol

isopropyl bromide

propane

di-isopropyl ether

Downstream raw materials:

isopropyl alcohol

propene

Isopropylbenzene

nitrogen(II) oxide

Refernces

• 1、 Kevill,Johnson. "". . p. 235. Retrieved 1966.
• 2、 Rubtsov, Yu. I.. "THERMODYNAMIC CALCULATION OF EQUILIBRIUM IN NITRATION OF ALCOHOLS". . p. 19 - 22. Retrieved 1986.
• 3、 Aschmann, Sara M.,Arey, Janet,Atkinson, Roger. "Products and mechanism of the reaction of OH radicals with 2,3,4-trimethylpentane in the presence of NO". . p. 5038 - 5045. Retrieved 2004.
• 4、 Stemmler, Konrad,Mengon, Wolfgang,Kerr, J. Alistair. "Hydroxyl-radical-initiated oxidation of isobutyl isopropyl ether under laboratory conditions related to the troposphere. Product studies and proposed mechanism". . p. 2865 - 2875. Retrieved 2007/10/03.