Hexyl nonanoate

Base Information

• Chemical Name: Hexyl nonanoate
• CAS No.: 6561-39-3
• Molecular Formula: C15H30 O2
• Molecular Weight: 242.402
• Hs Code.: 2915900090
• European Community (EC) Number: 229-488-5
• UNII: R71E988O4U
• DSSTox Substance ID: DTXSID30215862
• Nikkaji Number: J115.094D
• Wikidata: Q27287872
• Metabolomics Workbench ID: 45432
• Mol file: 6561-39-3.mol

Synonyms:hexyl nonanoate;Hexyl nonan-1-oate;6561-39-3;HEXYL PELARGONATE;Nonanoic acid, hexyl ester;37165-63-2;UNII-R71E988O4U;R71E988O4U;EINECS 229-488-5;Nonanoic acid hexyl ester;Nonanoic acid, 2-hexyl-;HEXYL NONANOATE [FHFI];SCHEMBL2394804;FEMA NO. 4339;DTXSID30215862;CHEBI:172088;LMFA07010910;Q27287872

Chemical Property of Hexyl nonanoate

Chemical Property:

• Vapor Pressure: 0.00208mmHg at 25°C
• Boiling Point: 290.3°C at 760 mmHg
• Flash Point: 130°C
• PSA: 26.30000
• Density: 0.866g/cm³
• LogP: 4.86050
• XLogP3: 6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 13
• Exact Mass: 242.224580195
• Heavy Atom Count: 17
• Complexity: 166

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC(=O)OCCCCCC

Technology Process of Hexyl nonanoate

There total 3 articles about Hexyl nonanoate 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: 81.0%

N-phenyl-N-tosylnonamide + hexan-1-ol (111-27-3) → n-hexyl n-nonanoate (6561-39-3)

Guidance literature:

With cesium fluoride; In acetonitrile; at 100 ℃; for 15h; Sealed tube;

DOI:10.1002/chem.201800336

Reference yield: 73.0%

nonanoic acid (112-05-0) + hexan-1-ol (111-27-3) → n-hexyl n-nonanoate (6561-39-3)

Guidance literature:

With sulfuric acid; In toluene; Reflux; Inert atmosphere;

Reference yield:

nonanoic acid (112-05-0) → n-hexyl n-nonanoate (6561-39-3)

Guidance literature:

Multi-step reaction with 2 steps

1.1: 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; benzotriazol-1-ol; triethylamine / N,N-dimethyl-formamide / 20 °C

1.2: 1 h / 0 °C

1.3: 15 h / 20 °C

2.1: cesium fluoride / acetonitrile / 15 h / 100 °C / Sealed tube

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; cesium fluoride; In N,N-dimethyl-formamide; acetonitrile;

DOI:10.1002/chem.201800336

upstream raw materials:

nonanoic acid

hexan-1-ol

Refernces

• 1、 Chakravorty, Santanu,Rayner, Matthew K.,De Koning, Charles B.,Van Vuuren, Sandy F.,Van Otterlo, Willem A. L.. "Synthesis and antimicrobial activity of the essential oil compounds (E)- and (Z)-3-hexenyl nonanoate and two analogues". . p. 202 - 205. Retrieved 2013/01/15.