Octyl octanoate

Base Information

• Chemical Name: Octyl octanoate
• CAS No.: 2306-88-9
• Molecular Formula: C16H32O2
• Molecular Weight: 256.429
• European Community (EC) Number: 218-980-5
• NSC Number: 23957
• UNII: MM00XO86JQ
• DSSTox Substance ID: DTXSID3062318
• Nikkaji Number: J115.088J
• Wikidata: Q27284107
• Metabolomics Workbench ID: 4094
• Mol file: 2306-88-9.mol

Synonyms:octanoic acid, octyl ester;octyl octanoate

Chemical Property of Octyl octanoate

Chemical Property:

• Appearance/Colour: colorless clear liquid
• Vapor Pressure: 0.000817mmHg at 25°C
• Melting Point: -18 °C(lit.)
• Refractive Index: 1.439
• Boiling Point: 305.5 °C at 760 mmHg
• Flash Point: 139.8 °C
• PSA: 26.30000
• Density: 0.865 g/cm³
• LogP: 5.25060
• XLogP3: 6.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 14
• Exact Mass: 256.240230259
• Heavy Atom Count: 18
• Complexity: 178

Purity/Quality:

99.9% ^*data from raw suppliers

Octyl octanoate ≥98%, FG ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCOC(=O)CCCCCCC
• Description: Octyl octanoate has a faint, fatty odor reminiscent of green tea with an oily, fruity, sweet, mildly green taste. May be prepared by esterification of octanoic acid with octyl alcohol in the presence of HCl catalyst; or by passing vapors of octanoic acid and hydrogen over a copper chromium oxide catalyst at high temperature (320°C).

Technology Process of Octyl octanoate

There total 52 articles about Octyl 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: 74.0%

octanol (111-87-5) + Allyl acetate (591-87-7) → allyl octyl ether (3295-97-4) + n-octyl acetate (112-14-1) + octyl octylate (2306-88-9)

Guidance literature:

With [Ir(1,5-cyclooctadiene)2]PF₆; sodium carbonate; In toluene; at 100 ℃; for 5h;

DOI:10.1021/jo049828k

Reference yield: 31.0%

octanol (111-87-5) + N-(4-chlorophenyl)formamide (2617-79-0) → octyl octylate (2306-88-9) + 4-chloro-aniline (106-47-8) + p-chloro-N-octoxycarbonylaniline

Guidance literature:

With [RuH(tBu-PNP(-))(CO)]; In 1,3,5-trimethyl-benzene; at 135 ℃; for 20h; Concentration; Solvent; Temperature; chemoselective reaction; Inert atmosphere;

DOI:10.1021/jacs.9b08942

Reference yield: 15.0%

octanol (111-87-5) → octanoic acid fluoride (592-94-9) + octyl octylate (2306-88-9)

Guidance literature:

With bromine trifluoride; In chloroform; trichlorofluoromethane;

DOI:10.1016/0022-1139(95)03365-3

upstream raw materials:

octanol

Octanoic acid

Octanal

methyl octanate

Downstream raw materials:

octanol

octanoic acid ethyl ester

di-n-octyl ether

Refernces

• 1、 Koshima, Hideko,Miyazaki, Kiminori,Ishii, Saori,Asahi, Toru. "Microwave effect on fischer esterification". . p. 505 - 507. Retrieved 2016.
• 2、 Meguerdichian, Andrew G.,Shirazi-Amin, Alireza,Moharreri, Ehsan,Achola, Laura A.,Murphy, Steven C.,Macharia, John,Zhong, Wei,Jafari, Tahereh,Suib, Steven L.. "Synthesis of Large Mesoporous-Macroporous and High Pore Volume, Mixed Crystallographic Phase Manganese Oxide, Mn2O3/Mn3O4 Sponge". . p. 6946 - 6956. Retrieved 2018.
• 3、 Barthos, Róbert,Domján, Attila,Hancsók, Jen?,Lónyi, Ferenc,Mihályi, Magdolna R.,Novodárszki, Gyula,Solt, Hanna E.,Valyon, József,Vikár, Anna. "A study of the mechanism of triglyceride hydrodeoxygenation over alumina-supported and phosphatized-alumina-supported Pd catalysts". . p. 67 - 79. Retrieved 2021/10/04.
• 4、 ?zer, Halenur,Arslan, Dilan,?ztürk, Bengi ?zgün. "Dehydrogenative alcohol coupling and one-pot cross metathesis/dehydrogenative coupling reactions of alcohols using Hoveyda-Grubbs catalysts". . p. 5992 - 6000. Retrieved 2021/04/12.