Didodecyl 1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate

Base Information

• Chemical Name: Didodecyl 1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate
• CAS No.: 36265-41-5
• Molecular Formula: C33H59NO4
• Molecular Weight: 533.836
• Hs Code.: 2933399090
• European Community (EC) Number: 252-939-2
• DSSTox Substance ID: DTXSID00189804
• Nikkaji Number: J319.617H
• Wikidata: Q83062014
• Mol file: 36265-41-5.mol

Synonyms:36265-41-5;Didodecyl 1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate;didodecyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate;EINECS 252-939-2;SCHEMBL1487517;C33H59NO4;DTXSID00189804;C33-H59-N-O4;AM62634;W-106633;1,4-Dihydro-2,6-dimethyl-3,5-pyridinedicarboxylic acid didodecyl ester;3,5-DIDODECYL 2,6-DIMETHYL-1,4-DIHYDROPYRIDINE-3,5-DICARBOXYLATE;3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-, didodecyl ester;DIDODECYL-1,4-DIHYDRO-2,6-DIMETHYL-3,5-PYRIDINEDICARBOXYLAATE;3,5-Pyridinedicarboxylic acid, 1,4-dihydro-2,6-dimethyl-, 3,5-didodecyl ester

Chemical Property of Didodecyl 1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate

Chemical Property:

• Vapor Pressure: 1.66E-14mmHg at 25°C
• Melting Point: 93-94 °C(Solv: ethanol (64-17-5))
• Refractive Index: 1.479
• Boiling Point: 603.3 °C at 760 mmHg
• PKA: 3.32±0.70(Predicted)
• Flash Point: 318.7 °C
• PSA: 64.63000
• Density: 0.954 g/cm³
• LogP: 9.78470
• XLogP3: 12.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 26
• Exact Mass: 533.44440936
• Heavy Atom Count: 38
• Complexity: 652

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCCCCOC(=O)C1=C(NC(=C(C1)C(=O)OCCCCCCCCCCCC)C)C

Technology Process of Didodecyl 1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate

There total 3 articles about Didodecyl 1,4-dihydro-2,6-dimethylpyridine-3,5-dicarboxylate 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: 12.0%

formaldehyd (50-00-0,30525-89-4,61233-19-0) + acetoacetic acid dodecyl ester (52406-22-1) → didodecyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (36265-41-5)

Guidance literature:

With ammonium acetate; In neat (no solvent); at 125 ℃; for 1h; Inert atmosphere;

DOI:10.1021/jacs.7b08976

Reference yield:

1-dodecyl alcohol (112-53-8) → didodecyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (36265-41-5)

Guidance literature:

Multi-step reaction with 2 steps

1: neat (no solvent) / 4 h / 180 °C / Microwave irradiation

2: ammonium acetate / neat (no solvent) / 4 h / 125 °C

With ammonium acetate; In neat (no solvent);

DOI:10.1002/anie.201602382

Reference yield:

→ didodecyl 2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate (36265-41-5)

Guidance literature:

entspr. Acetessigester, Urotropin, NH4-Acetat;

DOI:10.1007/BF00471298

upstream raw materials:

formaldehyd

acetoacetic acid dodecyl ester

1-dodecyl alcohol

Refernces

• 1、 Br?uer, Thomas M.,Zhang, Qi,Tiefenbacher, Konrad. "Iminium Catalysis inside a Self-Assembled Supramolecular Capsule: Modulation of Enantiomeric Excess". supporting information. p. 7698 - 7701. Retrieved 2016/07/07.