1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanone

Base Information

• Chemical Name: 1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanone
• CAS No.: 1125-28-6
• Molecular Formula: C8H12 N2 O
• Molecular Weight: 152.196
• Hs Code.: 2933199090
• European Community (EC) Number: 831-219-7
• DSSTox Substance ID: DTXSID20150071
• Wikidata: Q83016006
• Mol file: 1125-28-6.mol

Synonyms:1125-28-6;1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanone;1-(1,3,5-trimethylpyrazol-4-yl)ethanone;1-(1,3,5-Trimethyl-1H-Pyrazol-4-Yl)-Ethanone;Ethanone, 1-(1,3,5-trimethyl-1H-pyrazol-4-yl)-;Ketone, methyl 1,3,5-trimethyl-pyrazol-4-yl;1-(trimethyl-1H-pyrazol-4-yl)ethan-1-one;SCHEMBL335081;DTXSID20150071;BAA12528;BBL013058;MFCD00462201;STK312138;AKOS000276491;AS-19642;CS-0216722;FT-0714564;EN300-55876;D84315;Ketone, methyl 1,3,5-trimethyl-pyrazol-4-yl,;A854407;Z381353538

Chemical Property of 1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanone

Chemical Property:

• Vapor Pressure: 0.0321mmHg at 25°C
• Boiling Point: 243.4°C at 760 mmHg
• Flash Point: 101°C
• PSA: 34.89000
• Density: 1.07g/cm³
• LogP: 1.23950
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 152.094963011
• Heavy Atom Count: 11
• Complexity: 170

Purity/Quality:

97% ^*data from raw suppliers

1-(1,3,5-Trimethyl-1H-pyrazol-4-yl)ethanone ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC1=C(C(=NN1C)C)C(=O)C

Technology Process of 1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanone

There total 4 articles about 1-(1,3,5-trimethyl-1H-pyrazol-4-yl)ethanone 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: 42.0%

methylhydrazine (60-34-4) + 3-acetyl-4-(t-butylamino)-3-penten-2-one (343866-85-3) → 1,3,5-trimethyl-4-acetylpyrazole (1125-28-6)

Guidance literature:

In benzene; at 20 ℃; for 48h;

DOI:10.1002/jhet.5570380116

Reference yield:

methylhydrazine (60-34-4) + 3-acetyl-4-(t-butylamino)-3-penten-2-one (343866-85-3) → 1,3,5-trimethyl-1H-pyrazole (1072-91-9) + N-tert-butylacetamide (762-84-5) + 4-(t-butylamino)-3-penten-2-one + 1,3,5-trimethyl-4-acetylpyrazole (1125-28-6)

Guidance literature:

In methanol; at 20 ℃; for 48h;

DOI:10.1002/jhet.5570380116

Reference yield:

N-tert-butyl-4-amino-3-penten-2-one (59487-13-7) → 1,3,5-trimethyl-4-acetylpyrazole (1125-28-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 63 percent / CH₂Cl₂ / 48 h / Heating

2: 42 percent / benzene / 48 h / 20 °C

In dichloromethane; benzene;

DOI:10.1002/jhet.5570380116

upstream raw materials:

methylhydrazine

3-acetyl-4-(t-butylamino)-3-penten-2-one

N-tert-butyl-4-amino-3-penten-2-one

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