2H-1,4-Benzoxazin-3(4H)-one, 4-methyl-7-(1-oxobutyl)-

Base Information

• Chemical Name: 2H-1,4-Benzoxazin-3(4H)-one, 4-methyl-7-(1-oxobutyl)-
• CAS No.: 116337-73-6
• Molecular Formula: C₁₃H₁₅NO₃
• Molecular Weight: 233.267
• DSSTox Substance ID: DTXSID20151366
• Nikkaji Number: J372.141H
• Wikidata: Q83017820
• Mol file: 116337-73-6.mol

Synonyms:BRN 4319335;2H-1,4-Benzoxazin-3(4H)-one, 4-methyl-7-(1-oxobutyl)-;4-Methyl-7-(1-oxobutyl)-2H-1,4-benzoxazin-3(4H)-one;116337-73-6;DTXSID20151366;LS-42029;4-Methyl-7-butyryl-4H-1,4-benzoxazin-3(2H)-one

Chemical Property of 2H-1,4-Benzoxazin-3(4H)-one, 4-methyl-7-(1-oxobutyl)-

Chemical Property:

• Vapor Pressure: 1.21E-09mmHg at 25°C
• Boiling Point: 487.2°Cat760mmHg
• Flash Point: 248.5°C
• Density: 1.169g/cm³
• XLogP3: 1.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 233.10519334
• Heavy Atom Count: 17
• Complexity: 316

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)C1=CC2=C(C=C1)N(C(=O)CO2)C

Technology Process of 2H-1,4-Benzoxazin-3(4H)-one, 4-methyl-7-(1-oxobutyl)-

There total 4 articles about 2H-1,4-Benzoxazin-3(4H)-one, 4-methyl-7-(1-oxobutyl)- 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: 85.0%

1-(3-Hydroxy-4-methylamino-phenyl)-butan-1-one (123172-48-5) + chloroacetyl chloride (79-04-9) → 7-Butyryl-4-methyl-4H-benzo[1,4]oxazin-3-one (116337-73-6)

Guidance literature:

With sodium hydrogencarbonate; In water; butanone; at 90 ℃; for 8h;

Reference yield: 85.0%

1-(3-Hydroxy-4-methylamino-phenyl)-butan-1-one (123172-48-5) + ethyl bromoacetate (105-36-2) → 7-Butyryl-4-methyl-4H-benzo[1,4]oxazin-3-one (116337-73-6)

Guidance literature:

With sodium ethanolate; In dimethyl sulfoxide; for 3h; Ambient temperature;

DOI:10.1016/0223-5234(89)90164-5

Reference yield:

3-methylbenzo[d]oxazol-2(3H)-one (21892-80-8) → 7-Butyryl-4-methyl-4H-benzo[1,4]oxazin-3-one (116337-73-6)

Guidance literature:

Multi-step reaction with 3 steps

1: 80 percent / polyphosphoric acid / 1.5 h / 100 °C

2: 70 percent / NaOH

3: 85 percent / C₂H₅ONa / dimethylsulfoxide / 3 h / Ambient temperature

With sodium hydroxide; PPA; sodium ethanolate; In dimethyl sulfoxide;

DOI:10.1016/0223-5234(89)90164-5

upstream raw materials:

1-(3-Hydroxy-4-methylamino-phenyl)-butan-1-one

ethyl bromoacetate

chloroacetyl chloride

3-methylbenzo[d]oxazol-2(3H)-one

Downstream raw materials:

7-<2-(4-morpholinomethyl)-butyryl>-4-methyl-2,3-dihydro-benzoxazin-<1,4>-3-one hydrochloride

7-<2-(ethylthiomethyl)-butyryl>-4-methyl-2,3-dihydro-benzoxazin-<1,4>-3-one

7-<2-methylenebutanoyl>-4-methyl-2H-1,4-benzoxazin-3(4H)-one