Mono(2-ethyl-5-hydroxyhexyl) Phthalate-d4

Base Information

• Chemical Name: Mono(2-ethyl-5-hydroxyhexyl) Phthalate-d4
• CAS No.: 679789-43-6
• Molecular Formula: C₁₆H₂₂O₅
• Molecular Weight: 298.316
• DSSTox Substance ID: DTXSID50477203
• Mol file: 679789-43-6.mol

Synonyms:679789-43-6;Mono(2-ethyl-5-hydroxyhexyl) Phthalate-d4;2,3,4,5-Tetradeuterio-6-(2-ethyl-5-hydroxyhexoxy)carbonylbenzoic acid;2-{[(2-ethyl-5-hydroxyhexyl)oxy]carbonyl}(?H?)benzoic acid;FT-0672472;Mono(2-ethyl-5-hydroxyhexyl) Phthalate-d4 (Mixture of Diastereomers);DTXSID50477203;HY-133677S;CS-0643421

Chemical Property of Mono(2-ethyl-5-hydroxyhexyl) Phthalate-d4

Chemical Property:

• Storage Temp.: -20°C Freezer
• Solubility.: Chloroform (Slightly), DMSO (Slightly), Ethyl Acetate (Slightly), Methanol (Slig
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 9
• Exact Mass: 298.17183078
• Heavy Atom Count: 21
• Complexity: 342

Purity/Quality:

98% ^*data from raw suppliers

Mono(2-ethyl-5-hydroxyhexyl)Phthalate-d4(MixtureofDiastereomers) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CCC(C)O)COC(=O)C1=CC=CC=C1C(=O)O
• Isomeric SMILES: [2H]C1=C(C(=C(C(=C1[2H])C(=O)O)C(=O)OCC(CC)CCC(C)O)[2H])[2H]
• Uses: An isotope labelled derivative of Mono(2-ethyl-5-hydroxyhexyl) Phthalate (M542510), a phthalate metabolite.

Technology Process of Mono(2-ethyl-5-hydroxyhexyl) Phthalate-d4

There total 2 articles about Mono(2-ethyl-5-hydroxyhexyl) Phthalate-d4 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: 95.0%

mono[2-ethyl-5-(tert-butyldiphenylsilyloxy)hexyl] (3,4,5,6-2H4)-phthalate (679789-45-8) → mono(2-ethyl-5-hydroxyhexyl) (3,4,5,6-2H4)-phthalate (679789-43-6)

Guidance literature:

With tetrabutyl ammonium fluoride; In tetrahydrofuran; at 20 ℃; for 72h;

DOI:10.1007/s00706-003-0044-y

Reference yield:

5-(tert-butyldiphenylsilyloxy)-2-ethyl-hexane-1-ol (498572-79-5) → mono(2-ethyl-5-hydroxyhexyl) (3,4,5,6-2H4)-phthalate (679789-43-6)

Guidance literature:

Multi-step reaction with 2 steps

1: 92 percent / pyridine / 72 h / 20 °C

2: 95 percent / tetrabutylammonium fluoride / tetrahydrofuran / 72 h / 20 °C

With tetrabutyl ammonium fluoride; In tetrahydrofuran; pyridine;

DOI:10.1007/s00706-003-0044-y

Reference yield: 89.0%

mono(2-ethyl-5-hydroxyhexyl) (3,4,5,6-2H4)-phthalate (679789-43-6) → mono(2-ethyl-5-oxohexyl) (3,4,5,6-2H4)-phthalate (679789-44-7)

Guidance literature:

With potassium dichromate; sulfuric acid; In water; acetone; at 20 ℃; for 4h;

DOI:10.1007/s00706-003-0044-y

upstream raw materials:

mono[2-ethyl-5-(tert-butyldiphenylsilyloxy)hexyl] (3,4,5,6-2H₄)-phthalate

5-(tert-butyldiphenylsilyloxy)-2-ethyl-hexane-1-ol

Downstream raw materials:

mono(2-ethyl-5-oxohexyl) (3,4,5,6-2H₄)-phthalate

Refernces