Octyl propionate

Base Information

• Chemical Name: Octyl propionate
• CAS No.: 142-60-9
• Molecular Formula: C11H22 O2
• Molecular Weight: 186.294
• Hs Code.: 2915509000
• European Community (EC) Number: 205-548-6
• NSC Number: 190978
• UNII: 68Q7D900TQ
• DSSTox Substance ID: DTXSID3059717
• Nikkaji Number: J99.512F
• Wikidata: Q10354581
• Metabolomics Workbench ID: 46379
• Mol file: 142-60-9.mol

Synonyms:Octyl propionate;Octyl propanoate;142-60-9;PROPANOIC ACID, OCTYL ESTER;n-Octyl propionate;n-Octyl propanoate;Propionic acid, octyl ester;FEMA No. 2813;Propanoic acid octyl ester;Octyl propionate (natural);UNII-68Q7D900TQ;68Q7D900TQ;EINECS 205-548-6;NSC-190978;AI3-33596;propionic acid octyl ester;Octyl propionate, >=99%;SCHEMBL1056018;OCTYL PROPIONATE [FHFI];DTXSID3059717;FEMA 2813;CHEBI:179376;Propionic acid, octyl ester (8CI);LMFA07010983;NSC190978;AKOS024390832;Q10354581

Chemical Property of Octyl propionate

Chemical Property:

• Vapor Pressure: 0.074mmHg at 25°C
• Melting Point: -41.6°C
• Refractive Index: n20/D 1.422(lit.)
• Boiling Point: 228.3°Cat760mmHg
• Flash Point: 92°C
• PSA: 26.30000
• Density: 0.872g/cm³
• LogP: 3.30010
• XLogP3: 3.9
• 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

OCTYL PROPIONATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Chemical Classes: Solvents -> Esters (
• Canonical SMILES: CCCCCCCCOC(=O)CC
• Description: Octyl propionate has a complex, waxy odor reminiscent of myrtle berries with a pineapple undertone. May be prepared by esterification of n-octanol with propionic acid.

Technology Process of Octyl propionate

There total 11 articles about Octyl propionate 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: 100.0%

octanol (111-87-5) + propionic acid anhydride (123-62-6) → octyl propionate (142-60-9)

Guidance literature:

erbium(III) triflate; In acetonitrile; at 20 ℃; for 0.25h;

DOI:10.1002/adsc.200404132

Reference yield: 99.0%

octanol (111-87-5) + propionic acid (802294-64-0,79-09-4) → octyl propionate (142-60-9)

Guidance literature:

With tetra-N-butylammonium tribromide; for 3h; Inert atmosphere; Reflux;

DOI:10.1021/acs.orglett.5b03088

Reference yield: 98.0%

1-bromo-octane (111-83-1) + propionic acid (802294-64-0,79-09-4) → octyl propionate (142-60-9)

Guidance literature:

With tetradecyl(trihexyl)phosphonium bistriflamide; N-ethyl-N,N-diisopropylamine; at 75 ℃;

DOI:10.1016/j.tetlet.2005.03.169

upstream raw materials:

Octyl α-bromopropionate

n-Octylamine

propionic acid

octanol

Refernces

• 1、 Toyao, Takashi,Nurnobi Rashed, Md.,Morita, Yoshitsugu,Kamachi, Takashi,Hakim Siddiki,Ali, Md. A.,Touchy,Kon, Kenichi,Maeno, Zen,Yoshizawa, Kazunari,Shimizu, Ken-ichi. "Esterification of Tertiary Amides by Alcohols Through C?N Bond Cleavage over CeO2". . p. 449 - 456. Retrieved 2018/09/11.
• 2、 Katayev, Dmitry,Matou?ek, Václav,Koller, Raffael,Togni, Antonio. "Lewis Acid Catalyzed Synthesis of α-Trifluoromethyl Esters and Lactones by Electrophilic Trifluoromethylation". supporting information. p. 5898 - 5901. Retrieved 2015/12/11.