2,4-Dimethyl-7-(1-oxopentyl)-2H-1,4-benzoxazin-3(4H)-one

Base Information

• Chemical Name: 2,4-Dimethyl-7-(1-oxopentyl)-2H-1,4-benzoxazin-3(4H)-one
• CAS No.: 135420-24-5
• Molecular Formula: C₁₅H₁₉NO₃
• Molecular Weight: 261.321
• DSSTox Substance ID: DTXSID90928986
• Nikkaji Number: J372.145K
• Mol file: 135420-24-5.mol

Synonyms:BRN 4321980;135420-24-5;2,4-Dimethyl-7-(1-oxopentyl)-2H-1,4-benzoxazin-3(4H)-one;2H-1,4-Benzoxazin-3(4H)-one, 2,4-dimethyl-7-(1-oxopentyl)-;DTXSID90928986;LS-41980;2,4-Dimethyl-7-pentanoyl-2H-1,4-benzoxazin-3(4H)-one;2,4-Dimethyl-7-pentanoyl-4H-1,4-benzoxazin-3(2H)-one

Chemical Property of 2,4-Dimethyl-7-(1-oxopentyl)-2H-1,4-benzoxazin-3(4H)-one

Chemical Property:

• Vapor Pressure: 9.86E-10mmHg at 25°C
• Boiling Point: 489.6°C at 760 mmHg
• Flash Point: 249.9°C
• Density: 1.107g/cm³
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 261.13649347
• Heavy Atom Count: 19
• Complexity: 355

Purity/Quality:

85.0-99.8% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(=O)C1=CC2=C(C=C1)N(C(=O)C(O2)C)C

Technology Process of 2,4-Dimethyl-7-(1-oxopentyl)-2H-1,4-benzoxazin-3(4H)-one

There total 4 articles about 2,4-Dimethyl-7-(1-oxopentyl)-2H-1,4-benzoxazin-3(4H)-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: 97.0%

2-chloropropionyl chloride (7623-09-8) + 1-(3-Hydroxy-4-methylamino-phenyl)-pentan-1-one (135420-18-7) → 2,4-Dimethyl-7-pentanoyl-4H-benzo[1,4]oxazin-3-one (135420-24-5)

Guidance literature:

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

Reference yield:

3-methylbenzo[d]oxazol-2(3H)-one (21892-80-8) → 2,4-Dimethyl-7-pentanoyl-4H-benzo[1,4]oxazin-3-one (135420-24-5)

Guidance literature:

Multi-step reaction with 3 steps

1: 79 percent / polyphosphoric acid / 1.5 h / 100 °C

2: 90 percent / aq. sodium hydroxide / Heating

3: 97 percent / sodium hydrogencarbonate / butan-2-one; H₂O / 8 h / 90 °C

With sodium hydroxide; PPA; sodium hydrogencarbonate; In water; butanone;

Reference yield:

3-Methyl-6-pentanoyl-3H-benzooxazol-2-one (204644-40-6) → 2,4-Dimethyl-7-pentanoyl-4H-benzo[1,4]oxazin-3-one (135420-24-5)

Guidance literature:

Multi-step reaction with 2 steps

1: 90 percent / aq. sodium hydroxide / Heating

2: 97 percent / sodium hydrogencarbonate / butan-2-one; H₂O / 8 h / 90 °C

With sodium hydroxide; sodium hydrogencarbonate; In water; butanone;

upstream raw materials:

2-chloropropionyl chloride

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

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

3-Methyl-6-pentanoyl-3H-benzooxazol-2-one

Downstream raw materials:

2,4-Dimethyl-7-(2-methylene-pentanoyl)-4H-benzo[1,4]oxazin-3-one