Nonyl octanoate

Base Information

• Chemical Name: Nonyl octanoate
• CAS No.: 7786-48-3
• Molecular Formula: C17H34 O2
• Molecular Weight: 270.456
• European Community (EC) Number: 232-099-3
• UNII: X6F9O759XX
• DSSTox Substance ID: DTXSID50228474
• Nikkaji Number: J115.089H
• Wikidata: Q27293602
• Metabolomics Workbench ID: 46376
• Mol file: 7786-48-3.mol

Synonyms:Nonyl octanoate;Nonyl caprylate;Nonyl octylate;7786-48-3;Octanoic acid, nonyl ester;FEMA No. 2790;UNII-X6F9O759XX;X6F9O759XX;EINECS 232-099-3;Nonyl octanoate #;Caprylic acid nonyl ester;SCHEMBL333302;NONYL OCTANOATE [FHFI];FEMA 2790;DTXSID50228474;CHEBI:169078;LMFA07010978;Q27293602

Chemical Property of Nonyl octanoate

Chemical Property:

• Vapor Pressure: 0.000321mmHg at 25°C
• Boiling Point: 320.3°C at 760 mmHg
• Flash Point: 149.3°C
• PSA: 26.30000
• Density: 0.865g/cm³
• LogP: 5.64070
• XLogP3: 7.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 15
• Exact Mass: 270.255880323
• Heavy Atom Count: 19
• Complexity: 190

Purity/Quality:

99% ^*data from raw suppliers

NONYL OCTANOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCCOC(=O)CCCCCCC
• Description: Nonyl octanoate has a sweet, rose odor with a mushroom note and a very powerful flavor. May be produced by esterification of n-nonanol with n-octanoic acid.

Technology Process of Nonyl octanoate

There total 3 articles about Nonyl 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:

Octanoic acid (124-07-2) + nonyl alcohol (143-08-8) → Nonyl octanoate (7786-48-3)

Guidance literature:

With acrylic resin containing recombinant lipase from Candida antarctica; at 25 ℃; for 24h; Reagent/catalyst; Enzymatic reaction;

DOI:10.1002/anie.202013962

Reference yield:

nonyl alcohol (143-08-8) → heptanoic acid nonyl ester (98841-69-1) + n-nonyl nonanoate (87310-12-1) + Nonyl octanoate (7786-48-3)

Guidance literature:

With oxygen; at 150 ℃; for 48h;

DOI:10.1002/cctc.201900704

Reference yield:

→ Nonyl octanoate (7786-48-3)

Guidance literature:

Caprylsaeure, Nonylbromid;

upstream raw materials:

nonyl alcohol

Octanoic acid

Refernces

• 1、 Moharreri, Ehsan,Biswas, Sourav,Deljoo, Bahareh,Kriz, David,Lim, Seyoung,Elliott, Sarah,Dissanayake, Shanka,Dabaghian, Marina,Aindow, Mark,Suib, Steven L.. "Aerobic Self-Esterification of Alcohols Assisted by Mesoporous Manganese and Cobalt Oxide". . p. 3413 - 3422. Retrieved 2019/08/01.