Propyl octanoate

Base Information

• Chemical Name: Propyl octanoate
• CAS No.: 624-13-5
• Molecular Formula: C11H22 O2
• Molecular Weight: 186.294
• Hs Code.: 2915900090
• European Community (EC) Number: 210-830-7
• NSC Number: 23736
• UNII: VU5LA9XGW7
• DSSTox Substance ID: DTXSID9060782
• Nikkaji Number: J115.086C
• Wikidata: Q27159567
• Mol file: 624-13-5.mol

Synonyms:Propyl octanoate;Propyl caprylate;624-13-5;Octanoic acid, propyl ester;Propyl n-Octanoate;octanoic acid propyl ester;EINECS 210-830-7;NSC 23736;VU5LA9XGW7;BRN 1759126;AI3-30979;NSC-23736;PROPYLCAPRYLATE;n-propyl octanoate;n-Propyl n-octanoate;UNII-VU5LA9XGW7;n-Octanoic Acid Propyl Ester;SCHEMBL333554;DTXSID9060782;CHEBI:87374;NSC23736;MFCD00056317;AKOS009513580;HY-W127535;AS-59227;LS-98000;CS-0185761;FT-0702241;P2113;D92187;Q27159567

Chemical Property of Propyl octanoate

Chemical Property:

• Appearance/Colour: COLOURLESS LIQUID
• Vapor Pressure: 0.09mmHg at 25°C
• Melting Point: -46.2°C
• Refractive Index: 1.4190 to 1.4230
• Boiling Point: 224.7 °C at 760 mmHg
• Flash Point: 87.9 °C
• PSA: 26.30000
• Density: 0.872 g/cm3
• LogP: 3.30010
• XLogP3: 4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 9
• Exact Mass: 186.161979940
• Heavy Atom Count: 13
• Complexity: 121

Purity/Quality:

99% ^*data from raw suppliers

Propyl n-Octanoate >98.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCC(=O)OCCC

Technology Process of Propyl octanoate

There total 6 articles about Propyl 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: 17.0%

ethanol (64-17-5) + 1,3-propanediol dicaprylate (56519-71-2) → octanoic acid ethyl ester (106-32-1) + propyl octanoate (624-13-5)

Guidance literature:

With Mo(Oxo)/C; at 90 ℃; for 2h; under 10343.2 Torr; Catalytic behavior; Inert atmosphere;

Reference yield:

propan-1-ol (71-23-8) + Octanal (124-13-0) → propyl octanoate (624-13-5)

Guidance literature:

With oxygen; at 100 ℃; for 5h; under 3750.38 Torr; Autoclave;

DOI:10.1016/j.apcata.2019.117169

Reference yield:

tricaprilin (538-23-8) → octane (111-65-9) + octanol (111-87-5) + n-heptane (142-82-5) + Octanoic acid (124-07-2) + propyl octanoate (624-13-5) + octyl octylate (2306-88-9)

Guidance literature:

With hydrogen; at 350 ℃; under 15751.6 Torr; Temperature; Reagent/catalyst;

DOI:10.1016/j.jcat.2021.08.052

upstream raw materials:

propan-1-ol

Octanoic acid

n-octanoic acid chloride

ethanol

Downstream raw materials:

propan-1-ol

Octanoic acid

Refernces

• 1、 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.
• 2、 -. "Efficient Catalytic Greenhouse Gas-Free Hydrogen and Aldehyde Formation from Alcohols". Paragraph 0148. . Retrieved 2017/11/07.