Linalyl benzoate

Base Information

• Chemical Name: Linalyl benzoate
• CAS No.: 126-64-7
• Molecular Formula: C17H22 O2
• Molecular Weight: 258.36
• Hs Code.: 2916310090
• European Community (EC) Number: 204-796-2
• NSC Number: 71926
• UNII: 2ADP7IT9Y3
• DSSTox Substance ID: DTXSID2047191
• Nikkaji Number: J60.347C
• Wikidata: Q27254478
• Metabolomics Workbench ID: 44396
• ChEMBL ID: CHEMBL3185292
• Mol file: 126-64-7.mol

Synonyms:3,7-dimethyl-1,6-octadien-3-yl benzoate;linalyl benzoate

Chemical Property of Linalyl benzoate

Chemical Property:

• Appearance/Colour: yellowish to amber liquid with a heavy, floral, balsamic, fruity odour
• Vapor Pressure: 4.79E-05mmHg at 25°C
• Refractive Index: n20/D 1.508(lit.)
• Boiling Point: 349.2 °C at 760 mmHg
• Flash Point: 158.7 °C
• PSA: 26.30000
• Density: 0.98 g/mL at 25 °C(lit.)
• LogP: 4.53450
• XLogP3: 5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 7
• Exact Mass: 258.161979940
• Heavy Atom Count: 19
• Complexity: 333

Purity/Quality:

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

Linalyl benzoate ≥95% ^*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: CC(=CCCC(C)(C=C)OC(=O)C1=CC=CC=C1)C
• Description: Linalyl benzoate has a heavy odor reminiscent of genet, bergamc and lily. It may be prepared from linalool and benzoyl chloride the presence of pyridine.

Technology Process of Linalyl benzoate

There total 3 articles about Linalyl benzoate 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: 62.0%

3,7-dimethylocta-1,6-dien-3-ol (78-70-6) + benzoyl chloride (98-88-4) → linalyl benzoate (126-64-7)

Guidance literature:

3,7-dimethylocta-1,6-dien-3-ol; With n-butyllithium; In tetrahydrofuran; hexane; at 20 ℃; for 1.5h;

benzoyl chloride; In tetrahydrofuran; hexane; at 20 ℃; for 3h;

DOI:10.1021/jf030031o

Reference yield:

→ linalyl benzoate (126-64-7)

Guidance literature:

With Lindlar's catalyst; Petroleum ether; Hydrogenation;

Reference yield:

3,7-dimethylocta-1,6-dien-3-ol (78-70-6) + 2,2,2-trichloroacetophenone (2902-69-4) → linalyl benzoate (126-64-7)

Guidance literature:

upstream raw materials:

3,7-dimethylocta-1,6-dien-3-ol

2,2,2-trichloroacetophenone

benzoyl chloride

Downstream raw materials:

3,7-dimethylocta-1,6-dien-3-ol

(5E)-3-hydroxy-3,7-dimethyl-3-hydroxy-1,5,7-octatriene

6-chloro-3,7-dimethyl-1,7-octadien-3-yl benzoate

Refernces