Linalyl hexanoate

Base Information

• Chemical Name: Linalyl hexanoate
• CAS No.: 7779-23-9
• Molecular Formula: C16H28 O2
• Molecular Weight: 252.397
• European Community (EC) Number: 231-922-3
• UNII: 70M593F8B8
• DSSTox Substance ID: DTXSID3052519
• Nikkaji Number: J183.031G
• Wikidata: Q27265875
• Metabolomics Workbench ID: 44394
• Mol file: 7779-23-9.mol

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

Chemical Property of Linalyl hexanoate

Chemical Property:

• Vapor Pressure: 0.00106mmHg at 25°C
• Boiling Point: 301.4°Cat760mmHg
• Flash Point: 80.5°C
• PSA: 26.30000
• Density: 0.886g/cm³
• LogP: 4.80100
• XLogP3: 5.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 10
• Exact Mass: 252.208930132
• Heavy Atom Count: 18
• Complexity: 288

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(=O)OC(C)(CCC=C(C)C)C=C
• Description: Linalyl hexanoate is a monoterpenoid belonging to the class of acyclic monoterpenoids.
• Uses: Primarily used as a fragrance ingredient in cosmetics, toiletries, household cleaners, and detergents.
• Safety profile: Tested for safety in various assays including cytotoxicity, genotoxicity, and clastogenic activity assays. Not mutagenic or clastogenic based on available data.
• References: [1] RIFM fragrance ingredient safety assessment, Linalyl hexanoate, CAS Registry Number 7779-23-9; DOI 10.1016/j.fct.2015.01.009; [2] Fragrance material review on linalyl hexanoate; DOI 10.1016/S0278-6915(03)00023-1

Technology Process of Linalyl hexanoate

There total 2 articles about Linalyl 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: 93.4%

3,7-dimethylocta-1,6-dien-3-ol (78-70-6) + Hexanoyl chloride (142-61-0) → 1,5-dimethyl-1-vinyl-4-hexenyl hexanoate (7779-23-9)

Guidance literature:

With thionyl chloride; In tetrahydrofuran; for 3h;

Reference yield:

hexanoic acid (142-62-1) → 1,5-dimethyl-1-vinyl-4-hexenyl hexanoate (7779-23-9)

Guidance literature:

Multi-step reaction with 2 steps

1: thionyl chloride / 3 h / 60 °C

2: thionyl chloride / tetrahydrofuran / 3 h

With thionyl chloride; In tetrahydrofuran;

upstream raw materials:

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

Hexanoyl chloride

hexanoic acid

Refernces