5-(3-Butanoyl-2,4,6-trimethylphenyl)-2-(N-ethoxypropanimidoyl)cyclohexane-1,3-dione

Base Information

• Chemical Name: 5-(3-Butanoyl-2,4,6-trimethylphenyl)-2-(N-ethoxypropanimidoyl)cyclohexane-1,3-dione
• CAS No.: 138164-12-2
• Molecular Formula: C₂₄H₃₃NO₄
• Molecular Weight: 399.53
• UNII: LN82LZK7KD
• DSSTox Substance ID: DTXSID10869882
• Mol file: 138164-12-2.mol

Synonyms:DTXSID10869882;5-(3-Butanoyl-2,4,6-trimethylphenyl)-2-(N-ethoxypropanimidoyl)cyclohexane-1,3-dione;2-CYCLOHEXEN-1-ONE, 2-(1-(ETHOXYIMINO)PROPYL)-3-HYDROXY-5-(2,4,6-TRIMETHYL-3-(1-OXOBUTYL)PHENYL)-;5-(3-BUTYRYL-2,4,6-TRIMETHYLPHENYL)-2-(1-ETHOXYIMINOPROPYL)-3-HYDROXYCYCLOHEX-2-ENONE

Chemical Property of 5-(3-Butanoyl-2,4,6-trimethylphenyl)-2-(N-ethoxypropanimidoyl)cyclohexane-1,3-dione

Chemical Property:

• Vapor Pressure: 0mmHg at 25°C
• Melting Point: 80.8℃
• Boiling Point: 535.9°Cat760mmHg
• PKA: 4.18±0.25(Predicted)
• Flash Point: 277.9°C
• PSA: 75.96000
• Density: 1.11g/cm³
• LogP: 5.65570
• Storage Temp.: 0-6°C
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 399.24095853
• Heavy Atom Count: 29
• Complexity: 623

Purity/Quality:

99.9% ^*data from raw suppliers

BUTROXYDIM 98.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn,N
• Hazard Codes: Xn,N
• Statements: 22-38-62-63-50/53
• Safety Statements: 22-36/37-60-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(=O)C1=C(C=C(C(=C1C)C2CC(=O)C(C(=O)C2)C(=NOCC)CC)C)C

Technology Process of 5-(3-Butanoyl-2,4,6-trimethylphenyl)-2-(N-ethoxypropanimidoyl)cyclohexane-1,3-dione

There total 2 articles about 5-(3-Butanoyl-2,4,6-trimethylphenyl)-2-(N-ethoxypropanimidoyl)cyclohexane-1,3-dione 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: 92.0%

butyryl chloride (141-75-3) + tralkoxydim (87820-88-0) → 5-(3-butyryl-2,4,6-trimethylphenyl)-2-[1-(ethoxyimino)propyl]-3-hydroxycyclohex-2-ene-1-one (138164-12-2)

Guidance literature:

tralkoxydim; With zinc(II) chloride; In dichloromethane; at 0 ℃; for 0.5h;

butyryl chloride; In dichloromethane; at 20 ℃; for 6h; Reagent/catalyst;

Reference yield:

→ butroxydim (138164-12-2)

Guidance literature:

upstream raw materials:

butyryl chloride

tralkoxydim

Refernces

• 1、 -. "Compound herbicide and preparation method thereof". Paragraph 0034-0036; 0052-0054. . Retrieved 2021/02/13.
• 2、 -. "Herbicidal mixtures having a synergistic effect". . . Retrieved 2008/06/13.