2-(3-Hydroxy-3-methylnonadecyl)-3,5,6-trimethyl-2,5-cyclohexadiene-1,4-dione

Base Information

• Chemical Name: 2-(3-Hydroxy-3-methylnonadecyl)-3,5,6-trimethyl-2,5-cyclohexadiene-1,4-dione
• CAS No.: 113561-37-8
• Molecular Formula: C₂₉H₅₀O₃
• Molecular Weight: 446.714
• DSSTox Substance ID: DTXSID30921113
• Nikkaji Number: J842.650C

Synonyms:BRN 2016678;2,5-Cyclohexadiene-1,4-dione, 2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethyl-;2-(3-Hydroxy-3-methylnonadecyl)-3,5,6-trimethyl-2,5-cyclohexadiene-1,4-dione;113561-37-8;DTXSID30921113;C29-H50-O3;2-(3-hydroxy-3-methylnonadecyl)-3,5,6-trimethylcyclohexa-2,5-diene-1,4-dione;LS-56282;2-(3-Hydroxy-3-methylnonadecyl)-3,5,6-trimethyl-p-benzoquinone

Chemical Property of 2-(3-Hydroxy-3-methylnonadecyl)-3,5,6-trimethyl-2,5-cyclohexadiene-1,4-dione

Chemical Property:

• Vapor Pressure: 3.19E-14mmHg at 25°C
• Boiling Point: 546.5°Cat760mmHg
• Flash Point: 298.4°C
• Density: 0.949g/cm³
• XLogP3: 9.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 18
• Exact Mass: 446.37599545
• Heavy Atom Count: 32
• Complexity: 655

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCCCCCC(C)(CCC1=C(C(=O)C(=C(C1=O)C)C)C)O

Technology Process of 2-(3-Hydroxy-3-methylnonadecyl)-3,5,6-trimethyl-2,5-cyclohexadiene-1,4-dione

There total 4 articles about 2-(3-Hydroxy-3-methylnonadecyl)-3,5,6-trimethyl-2,5-cyclohexadiene-1,4-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:

α-tocopherol (86646-82-4) → α-Tocopherolchinon (113561-37-8) + 2-(3-hydroperoxy-3-methyl-nonadecyl)-3,5,6-trimethyl-[1,4]benzoquinone

Guidance literature:

With oxygen; α,α'-azodiizobutyramidine-dihydrochloride; at 37 ℃; for 0.5h;

DOI:10.1021/jf0113732

Reference yield:

α-tocopherol (86646-82-4) → α-Tocopherolchinon (113561-37-8) + 4-Acetyl-4-hydroxy-5-(3-hydroxy-3-methyl-nonadecyl)-2,3-dimethyl-5-nitroso-cyclopent-2-enone

Guidance literature:

With air; nitrogen(II) oxide; In cyclohexane; for 0.0833333h; Ambient temperature;

DOI:10.1016/0040-4039(95)01846-A

Reference yield:

α-tocopherol (86646-82-4) → α-Tocochinon-2,3-oxid (35499-91-3) + α-Tocopherolchinon (113561-37-8) + 1,2,8-trimethyl-4-methylene-8-phytyl-7-oxaspiro<4.5>dec-1-ene-3,6-dione + 4-hydroxy-1,2,4,8-tetramethyl-8-phytyl-7-oxaspiro<4.5>dec-1-ene-3,6-dione (135773-60-3)

Guidance literature:

With oxygen; methylene blue; In ethanol; for 3h; Product distribution; Mechanism; Irradiation; pH=6.8, phosphate buffer;

DOI:10.1021/ja00022a023

upstream raw materials:

α-tocopherol

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