Isonitrosoacetylacetone

Base Information

• Chemical Name: Isonitrosoacetylacetone
• CAS No.: 29917-12-2
• Molecular Formula: C5H7 N O3
• Molecular Weight: 129.115
• Hs Code.: 2928000090
• European Community (EC) Number: 608-430-6
• Nikkaji Number: J65.583J
• Mol file: 29917-12-2.mol

Synonyms:29917-12-2;3-(hydroxyimino)pentane-2,4-dione;3-hydroxyiminopentane-2,4-dione;MFCD00466577;acetylhydroxyiminoacetone;3-oximino-2,4-pentanedione;3-oximino-2, 4-pentanedione;2,3,4-pentanetrione 3-oxime;SY011545;FT-0679426;F17532

Chemical Property of Isonitrosoacetylacetone

Chemical Property:

• Vapor Pressure: 0.0025mmHg at 25°C
• Boiling Point: 255.2°Cat760mmHg
• Flash Point: 108.2°C
• PSA: 66.73000
• Density: 1.19g/cm³
• LogP: -0.00540
• XLogP3: 0.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 1
• Exact Mass: 129.042593085
• Heavy Atom Count: 9
• Complexity: 171

Purity/Quality:

97% ^*data from raw suppliers

3-Isonitroso-2,4-pentanedione ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=C(C(=O)C)N=O)O

Technology Process of Isonitrosoacetylacetone

There total 6 articles about Isonitrosoacetylacetone 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: 95.0%

acetylacetone (123-54-6,81235-32-7) → Isonitrosoacetylacetone (29917-12-2)

Guidance literature:

With sulfuric acid; sodium nitrite; In water; at 20 ℃; for 2h;

DOI:10.1002/zaac.201800286

Reference yield:

acetylacetone (123-54-6,81235-32-7) → 3,3-dichloropentane-2,4-dione (33657-50-0) + Isonitrosoacetylacetone (29917-12-2)

Guidance literature:

With Nitryl chloride; In dichloromethane; at 40 ℃; for 2h; Product distribution; 1) variation of molar ratio of NO₂Cl/educt;

DOI:10.1007/BF00903330

Reference yield:

acetylacetone enol (26567-75-9) → Isonitrosoacetylacetone (29917-12-2)

Guidance literature:

With tert.-butylnitrite; sulfuric acid; In acetonitrile; at 25 ℃; Rate constant; different AA, reagent and H₂SO₄ concentations; effect of added t-butyl alcohol or isopropyl alcohol;

upstream raw materials:

acetylacetone

isopentyl nitrite

acetylacetone enol

sulfuric acid

Downstream raw materials:

1-(2,5-dimethyloxazol-4-yl)ethanone

3-(N-acetylamido)pentane-2,4-dione

1-phenyl-3,5-dimethyl-4-nitrosopyrazole

2,4-diacetyl-3,5-dimethyl-1H-pyrrole