Hexyl nicotinate

Base Information

• Chemical Name: Hexyl nicotinate
• CAS No.: 23597-82-2
• Molecular Formula: C12H17NO2
• Molecular Weight: 207.272
• Hs Code.: 29333990
• European Community (EC) Number: 245-767-4
• NSC Number: 72758
• UNII: BN07PB44IV
• DSSTox Substance ID: DTXSID3046245
• Nikkaji Number: J135.445K
• Wikidata: Q26840845
• ChEMBL ID: CHEMBL1474122
• Mol file: 23597-82-2.mol

Synonyms:hexyl nicotinate;nicotinic acid hexyl ester

Chemical Property of Hexyl nicotinate

Chemical Property:

• Vapor Pressure: 0.000181mmHg at 25°C
• Refractive Index: 1.495
• Boiling Point: 329.1 °C at 760 mmHg
• PKA: 3.21±0.10(Predicted)
• Flash Point: 127.8 °C
• PSA: 39.19000
• Density: 1.02 g/cm³
• LogP: 2.81870
• Storage Temp.: Inert atmosphere,Room Temperature
• Water Solubility.: 0.17g/L(32 oC)
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 207.125928785
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

Hexyl nicotinoate ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-36/37/39

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCOC(=O)C1=CN=CC=C1
• Description: Hexyl Nicotinate is an active substance from the group of rubefacients that stimulates blood circulation. It is used for topical treatment of muscle, joint and ligament pain. Hexyl Nicotinate can be used in creams, baths and emulsions, in veterinary as well as in human medicines.
• Uses: hexyl nicotinate penetrates rapidly and dilates blood vessels, thereby temporarily activating blood circulation. This increased blood flow results in an enhanced supply of oxygen, nutrients, and moisture to the skin cells, along with a faster elimination of wastes by means of the metabolic process. Hexyl Nicotinoate is a nicotinic acid ester prodrug.

Technology Process of Hexyl nicotinate

There total 5 articles about Hexyl 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) + hexan-1-ol (111-27-3) → hexyl nicotinate (23597-82-2)

Guidance literature:

With pyridine;

DOI:10.1021/ja01206a008

Reference yield:

nicotinic acid (59-67-6) → hexyl nicotinate (23597-82-2)

Guidance literature:

With pyridine; thionyl chloride; Nachfolgend Erhitzen auf 100grad und anschliessend mit Hexan-1-ol;

DOI:10.1021/ja01223a028

Reference yield:

nicotinic acid (59-67-6) + hexan-1-ol (111-27-3) → hexyl nicotinate (23597-82-2)

Guidance literature:

With sulfuric acid; Entfernen des entstehenden H₂O;

upstream raw materials:

nicotinic acid

hexan-1-ol

3,4-pyridinecarboxylic acid

pyridine-3-carbonyl chloride hydrochloride

Refernces