Hexyl salicylate

Base Information

• Chemical Name: Hexyl salicylate
• CAS No.: 6259-76-3
• Molecular Formula: C13H18O3
• Molecular Weight: 222.284
• Hs Code.: 2918230000
• European Community (EC) Number: 228-408-6
• UNII: 8F78EY72YL
• DSSTox Substance ID: DTXSID4038924
• Nikkaji Number: J169.182A
• Wikidata: Q27160824
• RXCUI: 1421892
• Metabolomics Workbench ID: 139131
• ChEMBL ID: CHEMBL495972
• Mol file: 6259-76-3.mol

Synonyms:hexyl salicylate

Chemical Property of Hexyl salicylate

Chemical Property:

• Vapor Pressure: 0.000491mmHg at 25°C
• Refractive Index: n20/D 1.505(lit.)
• Boiling Point: 304.265 °C at 760 mmHg
• PKA: 8.17±0.30(Predicted)
• Flash Point: 119.273 °C
• PSA: 46.53000
• Density: 1.067 g/cm³
• LogP: 3.12930
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: 0.28g/L(37 oC)
• XLogP3: 5.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 222.125594432
• Heavy Atom Count: 16
• Complexity: 203

Purity/Quality:

99% ^*data from raw suppliers

Hexyl salicylate ≥99.0% (GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCOC(=O)C1=CC=CC=C1O
• Uses: Hexyl salicylate may be used as an internal standard for the determination of allergenic ester, benzyl salicylate in propolis specimens using gas chromatography-mass spectrometry (GC?MS), high-performance liquid chromatography (HPLC), and ultraviolet-visible (UV?Vis) spectrophotometry. It may also be used as a standard fragrance material for the quantification of the analyte in wastewater treatment plants using gas chromatography-mass spectrometry (GC?MS).

Technology Process of Hexyl salicylate

There total 7 articles about Hexyl salicylate 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: 40.0%

salicylic acid (69-72-7,25496-36-0,8052-31-1) + hexan-1-ol (111-27-3) → salicylic acid hexyl ester (6259-76-3)

Guidance literature:

With dicyclohexyl-carbodiimide; In tetrahydrofuran; at 0 - 20 ℃; for 20h; Inert atmosphere;

DOI:10.1007/s00044-018-02284-3

Reference yield:

C13H28N2O (123196-37-2) + salicylic acid (69-72-7,25496-36-0,8052-31-1) → 1,3-diisopropylurea (4128-37-4) + salicylic acid hexyl ester (6259-76-3)

Guidance literature:

In acetonitrile; at 120 ℃; for 0.0833333h; Microwave irradiation;

DOI:10.1021/jo900476y

Reference yield:

1-bromo-hexane (111-25-1) + salicylic acid (69-72-7,25496-36-0,8052-31-1) → salicylic acid hexyl ester (6259-76-3)

Guidance literature:

With sodium hydrogencarbonate; In N,N-dimethyl acetamide; at 90 ℃; for 0.5h;

DOI:10.1248/cpb.39.1043

upstream raw materials:

1-bromo-hexane

salicylic acid

hexan-1-ol

hexyl 2-benzyloxybenzoate

Downstream raw materials:

salicylic alcohol

Refernces

• 1、 Tao, Duan-Jian,Wu, Jing,Wang, Zhen-Zhen,Lu, Zhang-Hui,Yang, Zhen,Chen, Xiang-Shu. "SO3H-functionalized Bronsted acidic ionic liquids as efficient catalysts for the synthesis of isoamyl salicylate". . p. 1 - 7. Retrieved 2014/01/06.
• 2、 Zhang, Ming,Zhu, Wen Shuai,Li, Hua Ming,Shi, Hua,Yan, Yong Sheng,Wang, Zhi Gao. "Esterification of salicylic acid using Ce4+ modified cation-exchange resin as catalyst". . p. 1477 - 1481. Retrieved 2013/07/19.