3-Dodecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

Base Information

• Chemical Name: 3-Dodecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione
• CAS No.: 523-90-0
• Molecular Formula: C18H28O4
• Molecular Weight: 308.418
• NSC Number: 56326
• DSSTox Substance ID: DTXSID90275780
• Nikkaji Number: J365.201G
• Wikidata: Q82005961
• Pharos Ligand ID: 7FN499SNS987
• ChEMBL ID: CHEMBL3416164
• Mol file: 523-90-0.mol

Synonyms:CHEMBL3416164;3-dodecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione;NSC56326;DTXSID90275780;BDBM50078849;NSC-56326;523-90-0;3-Dodecyl-2,5-dihydroxy-2,5-cyclohexadiene-1,4-dione

Chemical Property of 3-Dodecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

Chemical Property:

• Vapor Pressure: 9.08E-10mmHg at 25°C
• Boiling Point: 444.5°Cat760mmHg
• Flash Point: 236.7°C
• Density: 1.114g/cm³
• XLogP3: 6
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 11
• Exact Mass: 308.19875937
• Heavy Atom Count: 22
• Complexity: 446

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CCCCCCCCCCCCC1=C(C(=O)C=C(C1=O)O)O

Technology Process of 3-Dodecyl-2,5-dihydroxycyclohexa-2,5-diene-1,4-dione

There total 7 articles about 3-Dodecyl-2,5-dihydroxycyclohexa-2,5-diene-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: 83.0%

2,5-dimethoxy-3-dodecyl-1,4-benzoquinone → 2,5-dihydroxy-3-dodecyl-2,5-cyclohexadiene-1,4-dione (523-90-0)

Guidance literature:

With sodium hydroxide; In ethanol; water; at 70 ℃; for 2h;

DOI:10.1016/j.ejmech.2015.02.042

Reference yield:

dilauroyl peroxide (56038-98-3) → 2,5-dihydroxy-3-dodecyl-2,5-cyclohexadiene-1,4-dione (523-90-0)

Guidance literature:

With acetic acid;

Reference yield:

n-tridecanoyl chloride (17746-06-4) → 2,5-dihydroxy-3-dodecyl-2,5-cyclohexadiene-1,4-dione (523-90-0)

Guidance literature:

Multi-step reaction with 2 steps

1: petroleum ether; water; sodium peroxide / 0 °C

2: acetic acid

With sodium peroxide; water; acetic acid; Petroleum ether;

upstream raw materials:

3-dodecyl-2,5-bis-methylamino-[1,4]benzoquinone

dilauroyl peroxide

n-tridecanoyl chloride

1,2,4,5-tetramethoxybenzene

Downstream raw materials:

tridecanoic acid