Nicotinic acid, dodecyl ester

Base Information

• Chemical Name: Nicotinic acid, dodecyl ester
• CAS No.: 3612-78-0
• Molecular Formula: C18H29 N O2
• Molecular Weight: 291.434
• Hs Code.: 2933399090
• NSC Number: 72785
• DSSTox Substance ID: DTXSID00291052
• Nikkaji Number: J135.410H
• Wikidata: Q82028882
• Mol file: 3612-78-0.mol

Synonyms:Nicotinic acid, dodecyl ester;3612-78-0;Nicotinic acid,dodecyl ester;dodecyl pyridine-3-carboxylate;Nicotinic acid dodecyl ester;n-dodecyl nicotinate;3-Pyridinecarboxylic acid, dodecyl ester;NCIOpen2_003826;SCHEMBL977087;DTXSID00291052;NSC72785;NSC-72785;pyridine-3-carboxylic acid dodecyl ester

Chemical Property of Nicotinic acid, dodecyl ester

Chemical Property:

• Vapor Pressure: 4.56E-06mmHg at 25°C
• Boiling Point: 382.9°Cat760mmHg
• Flash Point: 185.4°C
• PSA: 39.19000
• Density: 0.964g/cm³
• LogP: 5.15930
• XLogP3: 6.8
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 13
• Exact Mass: 291.219829168
• Heavy Atom Count: 21
• Complexity: 256

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=CN=CC=C1

Technology Process of Nicotinic acid, dodecyl ester

There total 5 articles about Nicotinic acid, dodecyl ester 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: 77.0%

nicotinic acid (59-67-6) + 1-dodecylbromide (143-15-7) → n-dodecyl nicotinate (3612-78-0)

Guidance literature:

With hydrogenchloride; sodium hydroxide; In N,N,N,N,N,N-hexamethylphosphoric triamide;

Reference yield:

1-dodecyl alcohol (112-53-8) + pyridine-3-carbonyl chloride hydrochloride (20260-53-1) → n-dodecyl nicotinate (3612-78-0)

Guidance literature:

With triethylamine; In dichloromethane; Heating;

DOI:10.1002/ejoc.200300524

Reference yield:

nicotinic acid (59-67-6) → n-dodecyl nicotinate (3612-78-0)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride / toluene; dimethylformamide / 4 h / Heating

2: toluene / 4 h / 79.84 °C

With thionyl chloride; In N,N-dimethyl-formamide; toluene; 1: Substitution / 2: Acylation;

DOI:10.1107/S0108768100002056

upstream raw materials:

3-pyridinecarbonyl chloride

1-dodecyl alcohol

pyridine-3-carbonyl chloride hydrochloride

nicotinic acid

Refernces

• 1、 Rusjan, Marcia,Chaia, Zulema,Piro, Oscar E.,Guillon, Daniel,Cukiernik, Fabio D.. "Synthesis, structure and magnetic properties of tetrakis-μ-carboxylato-bis(dodecylnicotinato)dicopper(II) complexes; crystal and molecular structure of the decyl carboxylate derivative". . p. 666 - 672. Retrieved 2007/10/03.