Citronellyl hexanoate

Base Information

• Chemical Name: Citronellyl hexanoate
• CAS No.: 10580-25-3
• Molecular Formula: C16H30O2
• Molecular Weight: 254.413
• European Community (EC) Number: 234-175-1
• DSSTox Substance ID: DTXSID10864291
• Nikkaji Number: J183.030I
• Wikidata: Q67879811
• Metabolomics Workbench ID: 48389
• Mol file: 10580-25-3.mol

Synonyms:Citronellyl hexanoate;Citronellyl caproate;10580-25-3;3,7-dimethyloct-6-enyl hexanoate;Hexanoic acid, 3,7-dimethyl-6-octenyl ester;3,7-dimethyloct-6-en-1-yl hexanoate;Hexanoic acid, 3,7-dimethyl-6-octen-1-yl ester;EINECS 234-175-1;citronellyle caproate;CITRONELLYLCAPROATE;SCHEMBL560301;DTXSID10864291;CHEBI:170090;LMFA07010816;Q67879811

Chemical Property of Citronellyl hexanoate

Chemical Property:

• Appearance/Colour: colorless clear liquid
• Vapor Pressure: 0.000191mmHg at 25°C
• Refractive Index: 1.449
• Boiling Point: 328.3 °C at 760 mmHg
• Flash Point: 95.1 °C
• PSA: 26.30000
• Density: 0.877 g/cm³
• LogP: 4.88250
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 11
• Exact Mass: 254.224580195
• Heavy Atom Count: 18
• Complexity: 240

Purity/Quality:

98%,99%, ^*data from raw suppliers

CITRONELLYL-CAPROATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)OCCC(C)CCC=C(C)C

Technology Process of Citronellyl hexanoate

There total 2 articles about Citronellyl hexanoate 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: 91.4%

Citronellol (106-22-9) + Hexanoyl chloride (142-61-0) → citronellyl hexanoate (10580-25-3)

Guidance literature:

In tetrahydrofuran; for 3h;

Reference yield:

hexanoic acid (142-62-1) → citronellyl hexanoate (10580-25-3)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride / 3 h / 60 °C

2: tetrahydrofuran / 3 h

With thionyl chloride; In tetrahydrofuran;

upstream raw materials:

Citronellol

Hexanoyl chloride

hexanoic acid

Refernces