Allyl nicotinate

Base Information

• Chemical Name: Allyl nicotinate
• CAS No.: 25635-12-5
• Molecular Formula: C9H9NO2
• Molecular Weight: 163.176
• European Community (EC) Number: 247-141-6
• UNII: WBD8BBF8JK
• DSSTox Substance ID: DTXSID20180313
• Nikkaji Number: J287.288I
• Wikidata: Q83050856
• Mol file: 25635-12-5.mol

Synonyms:Allyl nicotinate;25635-12-5;Nicotinic acid, allyl ester;EINECS 247-141-6;3-Pyridinecarboxylic acid, 2-propenyl ester;prop-2-enyl pyridine-3-carboxylate;prop-2-en-1-yl pyridine-3-carboxylate;WBD8BBF8JK;SCHEMBL503334;DTXSID20180313;Nicotinic acid, prop-2-enyl ester;2-Propen-1-yl 3-pyridinecarboxylate;MFCD00102321;Pyridine-3-carboxylic acid, allyl ester;3-Pyridinecarboxylic acid 2-propenyl ester;FT-0758767;3-Pyridinecarboxylic acid, 2-propen-1-yl ester

Chemical Property of Allyl nicotinate

Chemical Property:

• Vapor Pressure: 0.0185mmHg at 25°C
• Refractive Index: 1.518
• Boiling Point: 253.2 °C at 760 mmHg
• Flash Point: 106.9 °C
• Density: 1.097 g/cm³
• XLogP3: 1.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 163.063328530
• Heavy Atom Count: 12
• Complexity: 168

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C=CCOC(=O)C1=CN=CC=C1

Technology Process of Allyl nicotinate

There total 2 articles about Allyl nicotinate 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:

pyridine-3-carbonyl chloride hydrochloride (20260-53-1) + allyl alcohol (107-18-6) → nicotinic acid allyl ester (25635-12-5)

Guidance literature:

With pyridine; benzene;

Reference yield:

nicotinic acid (59-67-6) + N-allyl-N,N-dimethyl-anilinium; hydroxide → nicotinic acid allyl ester (25635-12-5)

Guidance literature:

With ethanol; N,N-dimethyl-formamide; Erhitzen des vom Aethanol befreiten Reaktionsgemisches auf 125-130grad;

Reference yield: 78.0%

nicotinic acid allyl ester (25635-12-5) + cyclohexane (110-82-7,25012-93-5) → 3-cyclohexylpropyl nicotinate

Guidance literature:

With copper (II)-fluoride; for 16h; Reflux; Sealed tube;

DOI:10.1039/c8gc01394b

upstream raw materials:

nicotinic acid

pyridine-3-carbonyl chloride hydrochloride

allyl alcohol