Octyl nicotinate

Base Information

• Chemical Name: Octyl nicotinate
• CAS No.: 70136-02-6
• Molecular Formula: C14H21NO2
• Molecular Weight: 235.322
• NSC Number: 75485
• DSSTox Substance ID: DTXSID10220414
• Nikkaji Number: J137.024C
• Wikidata: Q83097631
• Mol file: 70136-02-6.mol

Synonyms:octyl nicotinate

Chemical Property of Octyl nicotinate

Chemical Property:

• Vapor Pressure: 0.000304mmHg at 25°C
• Refractive Index: 1.4860-1.4900
• Boiling Point: 321.1°Cat760mmHg
• Flash Point: 148°C
• PSA: 39.19000
• Density: 0.996g/cm³
• LogP: 3.59890
• Water Solubility.: 10mg/L(32 oC)
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 9
• Exact Mass: 235.157228913
• Heavy Atom Count: 17
• Complexity: 206

Purity/Quality:

98%,99%, ^*data from raw suppliers

n-Octyl Nicotinate ^*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: CCCCCCCCOC(=O)C1=CN=CC=C1

Technology Process of Octyl nicotinate

There total 8 articles about Octyl 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: 89.0%

1-bromo-octane (111-83-1) + potassium nicotinate (16518-17-5) → octyl nicotinate (70136-02-6)

Guidance literature:

With Aliquat 336; at 60 ℃; for 24h;

Reference yield: 87.0%

octanol (111-87-5) + N-Methylnicotinamide (114-33-0) → octyl nicotinate (70136-02-6)

Guidance literature:

With cerium(IV) oxide; at 175 ℃; Inert atmosphere; Sealed tube;

DOI:10.1002/cctc.201801098

Reference yield:

3-pyridinecarboxylic acid ethyl ester (614-18-6) + octanol (111-87-5) → octyl nicotinate (70136-02-6)

Guidance literature:

With 4 A molecular sieve; Mucor miehei lipase; In di-isopropyl ether; at 60 ℃; for 240h;

DOI:10.1016/S0040-4020(01)81352-1

upstream raw materials:

nicotinic acid

octanol

Pyridine-2,5-dicarboxylic acid

pyridine-3-carbonyl chloride hydrochloride

Refernces

• 1、 Williams, Hywel D.,Sahbaz, Yasemin,Ford, Leigh,Nguyen, Tri-Hung,Scammells, Peter J.,Porter, Christopher J. H.. "Ionic liquids provide unique opportunities for oral drug delivery: Structure optimization and in vivo evidence of utility". supporting information. p. 1688 - 1690. Retrieved 2014/02/14.
• 2、 Starkey, Gale W.,Parlow, John J.,Flynn, Daniel L.. "Chemically-tagged Mitsunobu reagents for use in solution-phase chemical library synthesis". . p. 2385 - 2390. Retrieved 2007/10/03.