Flavacol

Base Information

• Chemical Name: Flavacol
• CAS No.: 495-98-7
• Molecular Formula: C12H20N2O
• Molecular Weight: 208.304
• NSC Number: 127442
• DSSTox Substance ID: DTXSID30299001
• Nikkaji Number: J11.791I
• Wikidata: Q82041152
• ChEMBL ID: CHEMBL1965563
• Mol file: 495-98-7.mol

Synonyms:FLAVACOL;495-98-7;3,6-Diisobutylpyrazin-2(1H)-one;3,6-bis(2-methylpropyl)-1H-pyrazin-2-one;NSC127442;3,6-bis(2-methylpropyl)pyrazin-2(1h)-one;Pyrazinol,6-diisobutyl-;CHEMBL1965563;SCHEMBL16431613;DTXSID30299001;2(1H)-Pyrazinone,6-diisobutyl-;3,6-diisobutyl-2(1h)-pyrazinone;NSC-127442;BS-51546;NCI60_000623;2(1H)-Pyrazinone,6-bis(2-methylpropyl)-;E76980;3,6-bis(2-methylpropyl)-1,2-dihydropyrazin-2-one

Chemical Property of Flavacol

Chemical Property:

• Vapor Pressure: 1.37E-06mmHg at 25°C
• Boiling Point: 388.4°Cat760mmHg
• Flash Point: 188.7°C
• PSA: 45.75000
• Density: 1.03g/cm³
• LogP: 2.16690
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 208.157563266
• Heavy Atom Count: 15
• Complexity: 301

Purity/Quality:

99% ^*data from raw suppliers

3,6-Diisobutylpyrazin-2(1H)-one 95%+ ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)CC1=CN=C(C(=O)N1)CC(C)C

Technology Process of Flavacol

There total 5 articles about Flavacol 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: 99.0%

Acetic acid 3,6-diisobutyl-pyrazin-2-yl ester (87386-71-8) + aniline (62-53-3) → Acetanilid (103-84-4) + 2-hydroxy-3,6-diisobutylpyrazine (495-98-7)

Guidance literature:

In benzene; for 15h; Ambient temperature;

Reference yield: 97.0%

Benzoic acid 3,6-diisobutyl-pyrazin-2-yl ester (87386-76-3) + aniline (62-53-3) → N-phenyl benzoyl amide (93-98-1,5705-51-1) + 2-hydroxy-3,6-diisobutylpyrazine (495-98-7)

Guidance literature:

In benzene; for 15h; Ambient temperature;

Reference yield:

4-methyl-benzoic acid methyl ester (99-75-2) + 5-Bromo-3,6-diisobutyl-1H-pyrazin-2-one (140862-34-6) → (5-Hydroxy-3,6-diisobutyl-pyrazin-2-yl)-p-tolyl-methanone + 2-hydroxy-3,6-diisobutylpyrazine (495-98-7)

Guidance literature:

With n-butyllithium; Yield given. Multistep reaction. Yields of byproduct given; 1.) THF, hexane, -78 degC, 20 min, 2.) THF, hexane, a) -78 deg C, 20 min, b) RT, overnight;

upstream raw materials:

4-methyl-benzoic acid methyl ester

5-Bromo-3,6-diisobutyl-1H-pyrazin-2-one

benzaldehyde

5-Iodo-3,6-diisobutyl-1H-pyrazin-2-one

Downstream raw materials:

Benzoic acid 3,6-diisobutyl-pyrazin-2-yl ester

3,6-Diisobutyl-5-phenylethynyl-1H-pyrazin-2-one

(3S,6S)-3,6-Diisobutyl-piperazin-2-one

(3S,6R)-3,6-Diisobutyl-piperazin-2-one