Butyl octanoate

Base Information

• Chemical Name: Butyl octanoate
• CAS No.: 589-75-3
• Molecular Formula: C12H24 O2
• Molecular Weight: 200.321
• European Community (EC) Number: 209-659-0
• NSC Number: 23740
• UNII: 4I64Y9N2WO
• DSSTox Substance ID: DTXSID0060432
• Nikkaji Number: J94.996E
• Wikidata: Q27159575
• Mol file: 589-75-3.mol

Synonyms:butyl caproate;butyl caprylate

Chemical Property of Butyl octanoate

Chemical Property:

• Vapor Pressure: 0.0349mmHg at 25°C
• Melting Point: -42.9°C
• Refractive Index: 1.4230-1.4260
• Boiling Point: 241.9°Cat760mmHg
• Flash Point: 99°C
• PSA: 26.30000
• Density: 0.87g/cm³
• LogP: 3.69020
• Storage Temp.: −20°C
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 132

Purity/Quality:

98%, ^*data from raw suppliers

Butyl n-Octanoate >99.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCC(=O)OCCCC

Technology Process of Butyl octanoate

There total 17 articles about Butyl octanoate 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: 98.0%

Octanoic acid (124-07-2) + butan-1-ol (71-36-3) → butyl octanoate (589-75-3)

Guidance literature:

With nano sulfated-TiO₂; In neat (no solvent); at 80 ℃; for 1.5h; under 760.051 Torr;

DOI:10.1016/j.crci.2012.10.016

Reference yield: 87.0%

acrylic acid n-butyl ester (141-32-2,9003-49-0) + pentyl triflate (41029-43-0) → butyl octanoate (589-75-3)

Guidance literature:

With Karstedt’s catalyst; water; 1,2-bis-(diphenylphosphino)ethane; zinc; In acetonitrile; at 80 ℃; for 10h; Sealed tube; Inert atmosphere;

DOI:10.1039/c7cc06881f

Reference yield: 84.0%

acrylic acid n-butyl ester (141-32-2,9003-49-0) + 1-pentyl tosylate (4450-76-4) → butyl octanoate (589-75-3)

Guidance literature:

With diiodobis(triphenylphosphine)cobalt(II); water; triphenylphosphine; zinc; In acetonitrile; at 80 ℃; for 24h; Sealed tube; Inert atmosphere;

DOI:10.1039/c7cc06881f

upstream raw materials:

Octanoic acid

butan-1-ol

dibutyl ether

n-octanoic acid chloride

Downstream raw materials:

octane

octanol

octyl octylate

butan-1-ol

Refernces

• 1、 Shimizu, Shoichi,Hirai, Choichiro. "Kinetic Study of Liquid-Phase Esterification with Sulfonic Acid Cation-Exchange Resin of the Macroreticular Type. I. Heterogeneous-Pseudohomogeneous Resin Catalysis". . p. 7 - 12. Retrieved 1986.
• 2、 Pongpamorn, Pornkanok,Kiattisewee, Cholpisit,Kittipanukul, Narongyot,Jaroensuk, Juthamas,Trisrivirat, Duangthip,Maenpuen, Somchart,Chaiyen, Pimchai. "Carboxylic Acid Reductase Can Catalyze Ester Synthesis in Aqueous Environments". supporting information. p. 5749 - 5753. Retrieved 2021/02/01.
• 3、 Mannion, David T.,Furey, Ambrose,Kilcawley, Kieran N.. "Development and Validation of a Novel Free Fatty Acid Butyl Ester Gas Chromatography Method for the Determination of Free Fatty Acids in Dairy Products". . p. 499 - 506. Retrieved 2019/01/08.