Isobutyl nitrate

Base Information

• Chemical Name: Isobutyl nitrate
• CAS No.: 543-29-3
• Molecular Formula: C4H9 N O3
• Molecular Weight: 119.12
• Hs Code.: 2920909090
• European Community (EC) Number: 208-842-2
• UNII: 356EF349VI
• DSSTox Substance ID: DTXSID70202655
• Wikidata: Q27256428
• ChEMBL ID: CHEMBL401409
• Mol file: 543-29-3.mol

Synonyms:isobutyl nitrate

Chemical Property of Isobutyl nitrate

Chemical Property:

• Vapor Pressure: 15.5mmHg at 25°C
• Melting Point: -111.59°C (estimate)
• Refractive Index: n20/D 1.402(lit.)
• Boiling Point: 124.3°Cat760mmHg
• Flash Point: 40.9°C
• PSA: 55.05000
• Density: 1.044g/cm³
• LogP: 1.37390
• XLogP3: 1.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 2
• Exact Mass: 119.058243149
• Heavy Atom Count: 8
• Complexity: 75.8

Purity/Quality:

98%min ^*data from raw suppliers

ISOBUTYL NITRATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): E,Xn
• Hazard Codes: E,Xn
• Statements: 1-5-10-20/21/22-36/37/38
• Safety Statements: 15-26-27-36/37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

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

Technology Process of Isobutyl nitrate

There total 5 articles about Isobutyl 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: 62.0%

2-methyl-propan-1-ol (78-83-1) → isobutyl nitrate (543-29-3)

Guidance literature:

With boron trifluoride; potassium nitrate; In dichloromethane; for 2h; Ambient temperature;

DOI:10.1055/s-1993-25830

Reference yield:

benzyl iso-butyl ether (940-49-8) + nitric acid (7697-37-2,78989-43-2) → isobutyl nitrate (543-29-3) + benzaldehyde (100-52-7)

Guidance literature:

Reference yield:

peroxyisovaleric acid (19910-12-4) → methyl nitrate (598-58-3) + isobutyl nitrate (543-29-3) + peroxyacetyl nitrate (2278-22-0) + 3-methylbutyryl peroxynitrate (154292-38-3)

Guidance literature:

With nitric acid; In dodecane; Title compound not separated from byproducts;

DOI:10.1021/es00055a019

upstream raw materials:

2-methyl-propan-1-ol

peroxyisovaleric acid

isovaleraldehyde

benzyl iso-butyl ether

Downstream raw materials:

isobutyraldehyde

Refernces

• 1、 Grosjean, Daniel,Grosjean, Eric,Williams, Edwin L.. "Formation and Thermal Decomposition of Butyl-Substituted Peroxyacyl Nitrates: n-C4H9C(O)OONO2 and i-C4H9C(O)OONO2". . p. 1099 - 1105. Retrieved 2007/10/03.