(+/-)-1-Acetoxy-4-methyl-1-(4-nitrophenyl)pentan-3-one

Base Information

• Chemical Name: (+/-)-1-Acetoxy-4-methyl-1-(4-nitrophenyl)pentan-3-one
• CAS No.: 261527-27-9
• Molecular Formula: C₁₄H₁₇NO₅
• Molecular Weight: 279.293
• DSSTox Substance ID: DTXSID80431257
• Mol file: 261527-27-9.mol

Synonyms:261527-27-9;(+/-)-1-Acetoxy-4-methyl-1-(4-nitrophenyl)pentan-3-one;SCHEMBL7634742;DTXSID80431257

Chemical Property of (+/-)-1-Acetoxy-4-methyl-1-(4-nitrophenyl)pentan-3-one

Chemical Property:

• XLogP3: 2.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 6
• Exact Mass: 279.11067264
• Heavy Atom Count: 20
• Complexity: 366

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(C)C(=O)CC(C1=CC=C(C=C1)[N+](=O)[O-])OC(=O)C

Technology Process of (+/-)-1-Acetoxy-4-methyl-1-(4-nitrophenyl)pentan-3-one

There total 1 articles about (+/-)-1-Acetoxy-4-methyl-1-(4-nitrophenyl)pentan-3-one 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:

1-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one (261527-26-8) + acetic anhydride (108-24-7) → 1-acetoxy-4-methyl-1-(p-nitrophenyl)pentan-3-one (261527-27-9)

Guidance literature:

In tert-butyl methyl ether; toluene; Combinatorial reaction / High throughput screening (HTS); Inert atmosphere; Large scale;

DOI:10.1021/op000206k

Reference yield:

1-acetoxy-4-methyl-1-(p-nitrophenyl)pentan-3-one (261527-27-9) → 3-[2-(p-N-acetylaminophenyl)ethyl]-3-hydroxy-4-methylpentanoic acid (261527-25-7)

Guidance literature:

In toluene;

Reference yield:

1-acetoxy-4-methyl-1-(p-nitrophenyl)pentan-3-one (261527-27-9) → (E)-4-methyl-1-(p-nitrophenyl)-1-penten-3-one (86983-92-8)

Guidance literature:

With pyridine; In tert-butyl methyl ether; toluene; at 85 - 87 ℃; for 6h; Combinatorial reaction / High throughput screening (HTS); Inert atmosphere; Large scale;

DOI:10.1021/op000206k

upstream raw materials:

1-hydroxy-4-methyl-1-(4-nitrophenyl)pentan-3-one

acetic anhydride

Downstream raw materials:

3-[2-(p-N-acetylaminophenyl)ethyl]-3-hydroxy-4-methylpentanoic acid

(E)-4-methyl-1-(p-nitrophenyl)-1-penten-3-one

3-[2-(p-aminophenyl)-ethyl]-3-hydroxy-4-methylpentanoic acid

3-hydroxy-3-isopropyl-5-(p-nitrophenyl)-4-pentenoic acid benzyl ester