3-METHYL-1-NITROBUT-1-ENE

Base Information

• Chemical Name: 3-METHYL-1-NITROBUT-1-ENE
• CAS No.: 27675-38-3
• Molecular Formula: C5H9NO2
• Molecular Weight: 115.132
• Hs Code.: 2904209090
• European Community (EC) Number: 860-280-2
• DSSTox Substance ID: DTXSID401305249
• Nikkaji Number: J150.970E,J694.747F
• Mol file: 27675-38-3.mol

Synonyms:1-Butene,3-methyl-1-nitro;1-Butene,3-methyl-1-nitro-,(1E);3-methyl-1-nitro-but-1-ene;(E)-3-methyl-1nitrobut-1-ene;E-1-nitro-3-methyl-but-1-ene;

Chemical Property of 3-METHYL-1-NITROBUT-1-ENE

Chemical Property:

• Vapor Pressure: 3.143mmHg at 25°C
• Boiling Point: 160.157oC at 760 mmHg
• Flash Point: 49.826oC
• PSA: 45.82000
• Density: 0.977g/cm3
• LogP: 1.95600
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 115.063328530
• Heavy Atom Count: 8
• Complexity: 102

Purity/Quality:

99%, ^*data from raw suppliers

3-Methyl-1-nitrobut-1-ene ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-METHYL-1-NITROBUT-1-ENE

There total 8 articles about 3-METHYL-1-NITROBUT-1-ENE 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: 73.0%

3-methyl-1-nitrobutan-2-ol (141377-55-1,141434-98-2,2224-38-6) → (E)-3-methyl-1-nitro-but-1-ene (27675-38-3)

Guidance literature:

With H-Y zeolite; In toluene; for 8h; Heating;

DOI:10.1039/a702347b

Reference yield: 47.0%

3-methyl-1-nitrobutan-2-ol (141377-55-1,141434-98-2,2224-38-6) → (E)-3-methyl-1-nitro-but-1-ene (27675-38-3) + cis-3-methyl-1-nitro-but-1-ene (189350-16-1)

Guidance literature:

With dicyclohexyl-carbodiimide; copper(l) chloride; In diethyl ether; for 12h; Title compound not separated from byproducts;

Reference yield: 40.0%

nitromethane (75-52-5) + isobutyraldehyde (78-84-2) → (E)-3-methyl-1-nitro-but-1-ene (27675-38-3) + 3-methyl-1-nitrobutan-2-ol (141377-55-1,141434-98-2,2224-38-6)

Guidance literature:

With sodium hydroxide; In methanol; water; at 0 ℃; for 1h;

DOI:10.1002/ejoc.201801153

upstream raw materials:

3-methyl-1-nitrobutan-2-ol

3-methyl-1-nitrobutan-2-yl acetate

3-methyl-1-nitrobut-2-ene

nitromethane

Downstream raw materials:

(+/-)-4r-isopropyl-1,2-dimethyl-5t-nitro-cyclohexene

3-acetoxy-5-isopropyl-4-nitrocyclohexene

((E)-2,5-Dimethyl-4-nitromethyl-hex-1-ene-1-sulfonyl)-benzene