Nicotinic acid, pentyl ester

Base Information

• Chemical Name: Nicotinic acid, pentyl ester
• CAS No.: 49558-04-5
• Molecular Formula: C₁₁H₁₅NO₂
• Molecular Weight: 193.246
• European Community (EC) Number: 610-459-4
• NSC Number: 407858
• UNII: MG2KMS9D5T
• DSSTox Substance ID: DTXSID40324853
• Nikkaji Number: J191.478B
• Wikidata: Q82084797
• Mol file: 49558-04-5.mol

Synonyms:AMYL NICOTINATE;Nicotinic acid, pentyl ester;49558-04-5;MG2KMS9D5T;UNII-MG2KMS9D5T;NSC 407858;NSC-407858;pentyl pyridine-3-carboxylate;Auxiliary substrate, 12a;Nicotinic acid pentyl ester;SCHEMBL551811;BDBM92667;DTXSID40324853;NSC407858;AKOS006239513;3-Pyridinecarboxylic acid, pentyl ester;pyridine-3-carboxylic acid pentyl ester

Chemical Property of Nicotinic acid, pentyl ester

Chemical Property:

• Vapor Pressure: 0.00688mmHg at 25°C
• Boiling Point: 270.3°Cat760mmHg
• Flash Point: 117.3°C
• PSA: 39.19000
• Density: 1.035g/cm³
• LogP: 2.42860
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 193.110278721
• Heavy Atom Count: 14
• Complexity: 171

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCOC(=O)C1=CN=CC=C1

Technology Process of Nicotinic acid, pentyl ester

There total 4 articles about Nicotinic acid, pentyl 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:

nicotinic acid (59-67-6) → Nicotinsaeure-pentylester (49558-04-5)

Guidance literature:

With pyridine; thionyl chloride; Erhitzen des Reaktionsgemisches auf 100grad und anschliessend mit Pentan-1-ol;

DOI:10.1021/ja01223a028

Reference yield:

pentan-1-ol (71-41-0) + pyridine-3-carbonyl chloride hydrochloride (20260-53-1) → Nicotinsaeure-pentylester (49558-04-5)

Guidance literature:

With pyridine;

DOI:10.1021/ja01206a008

Reference yield:

nicotinic acid (59-67-6) + pentan-1-ol (71-41-0) → Nicotinsaeure-pentylester (49558-04-5)

Guidance literature:

Entfernen des entstehenden H₂O;

upstream raw materials:

nicotinic acid

pentan-1-ol

pyridine-3-carbonyl chloride hydrochloride