Mono(2-ethyl-5-oxohexyl)phthalate

Base Information

• Chemical Name: Mono(2-ethyl-5-oxohexyl)phthalate
• CAS No.: 40321-98-0
• Molecular Formula: C16H20 O5
• Molecular Weight: 292.332
• UNII: 7J8J8977X9
• DSSTox Substance ID: DTXSID00865994
• Nikkaji Number: J534.953B
• Wikidata: Q27225617
• Metabolomics Workbench ID: 74832
• Mol file: 40321-98-0.mol

Synonyms:ME(O)HP;MEOHP cpd;mono(2-ethyl-5-oxohexyl) phthalate;mono(2-ethyl-5-oxohexyl)phthalate

Chemical Property of Mono(2-ethyl-5-oxohexyl)phthalate

Chemical Property:

• Vapor Pressure: 5.65E-10mmHg at 25°C
• Refractive Index: n20/D 1.516-1.518
• Boiling Point: 478.7°Cat760mmHg
• Flash Point: 174°C
• PSA: 80.67000
• Density: 1.155g/cm³
• LogP: 2.93700
• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), Hexanes (Slightly), Methanol (Slightly)
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 292.13107373
• Heavy Atom Count: 21
• Complexity: 377

Purity/Quality:

98%,99%, ^*data from raw suppliers

racMono(2-ethyl-5-oxohexyl)Phthalate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CCC(=O)C)COC(=O)C1=CC=CC=C1C(=O)O
• Uses: A phthalate metabolite. Prenatal phthalate exposure could have potential neurological effects in humans and animals.

Technology Process of Mono(2-ethyl-5-oxohexyl)phthalate

There total 12 articles about Mono(2-ethyl-5-oxohexyl)phthalate 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: 56.0%

mono(2-ethyl-5-hydroxyhexyl) 1,2-benzenedicarboxylate (40321-99-1) → mono(2-ethyl-5-oxohexyl) 1,2-benzenedicarboxylate (40321-98-0)

Guidance literature:

With oxalyl dichloride; dimethyl sulfoxide; triethylamine; In dichloromethane; at -65 ℃; for 0.5h;

DOI:10.1007/s007060200084

Reference yield: 52.0%

dimethyl sulfoxide (67-68-5,8070-53-9) + mono(2-ethyl-5-hydroxyhexyl) 1,2-benzenedicarboxylate (40321-99-1) → mono(2-ethyl-5-oxohexyl) 1,2-benzenedicarboxylate (40321-98-0) + (2-ethyl-5-oxo-hexyl) methylthiomethyl phthalate

Guidance literature:

DOI:10.1007/s00706-003-0044-y

Reference yield: 41.0%

mono(2-ethyl-5-hexenyl) 1,2-benzenedicarboxylate (854538-92-4) → mono(2-ethyl-5-oxohexyl) 1,2-benzenedicarboxylate (40321-98-0)

Guidance literature:

With p-benzoquinone; palladium dichloride; In water; N,N-dimethyl-formamide; at 20 ℃;

DOI:10.1016/j.bmc.2005.03.005

upstream raw materials:

mono(2-ethyl-5-hydroxyhexyl) 1,2-benzenedicarboxylate

dimethyl sulfoxide

mono(2-ethyl-5-hexenyl) 1,2-benzenedicarboxylate

phthalic anhydride

Downstream raw materials:

mono(2-ethyl-5-hydroxyhexyl) 1,2-benzenedicarboxylate