Butyl salicylate

Base Information

• Chemical Name: Butyl salicylate
• CAS No.: 2052-14-4
• Molecular Formula: C11H14O3
• Molecular Weight: 194.23
• Hs Code.: 29182300
• European Community (EC) Number: 218-142-9
• NSC Number: 403676,1511
• UNII: QPR9LM8VZO
• DSSTox Substance ID: DTXSID8062153
• Nikkaji Number: J36.458D
• Wikidata: Q27287442
• Metabolomics Workbench ID: 49146
• ChEMBL ID: CHEMBL2260713
• Mol file: 2052-14-4.mol

Synonyms:Salicylicacid, butyl ester (6CI,7CI,8CI);Butyl 2-hydroxybenzoate;Butylo-hydroxybenzoate;NSC 1511;NSC 403676;n-Butyl salicylate;

Chemical Property of Butyl salicylate

Chemical Property:

• Vapor Pressure: 0.00418mmHg at 25°C
• Melting Point: -5.9°C
• Refractive Index: 1.5120
• Boiling Point: 270.2 °C at 760 mmHg
• PKA: 8.15±0.30(Predicted)
• Flash Point: 107 °C
• PSA: 46.53000
• Density: 1.108 g/cm³
• LogP: 2.34910
• Water Solubility.: 2.8g/L(37 oC)
• XLogP3: 4.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 194.094294304
• Heavy Atom Count: 14
• Complexity: 179

Purity/Quality:

99% ^*data from raw suppliers

Butyl Salicylate >99.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37/38-22
• Safety Statements: 26-36/37/39-36

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCOC(=O)C1=CC=CC=C1O

Technology Process of Butyl salicylate

There total 11 articles about Butyl 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: 99.0%

1-bromo-butane (109-65-9) + salicylic acid (69-72-7,25496-36-0,8052-31-1) → n-butyl salicylate (2052-14-4)

Guidance literature:

With triethylamine; for 1h; Heating; Inert atmosphere; Ionic liquid;

DOI:10.3906/kim-0904-39

Reference yield: 95.0%

isoamyl salicylate (87-20-7) + butan-1-ol (71-36-3) → n-butyl salicylate (2052-14-4)

Guidance literature:

With K5; In toluene; at 85 ℃; for 6h;

DOI:10.1055/s-2006-942456

Reference yield: 92.0%

salicylic acid (69-72-7,25496-36-0,8052-31-1) + butan-1-ol (71-36-3) → n-butyl salicylate (2052-14-4)

Guidance literature:

With nano-SiO₂-supported Preyssler heteropolyacid; In dichloroethane; at 80 ℃; for 0.05h; Microwave irradiation;

DOI:10.1016/S1872-2067(10)60219-7

upstream raw materials:

dibutyl hydrogen phosphite

salicylic acid

butan-1-ol

1-bromo-butane

Downstream raw materials:

2-acetoxy-benzoic acid butyl ester

2-(4-nitro-benzyloxy)-benzoic acid methyl ester

9-{[(5S)-2-hydroxy-2-oxido-1,4,2-dioxaphosphinan-5-yl]-methyl}-2,6-diaminopurine

2-Hydroxybenzoylhydrazine

Refernces

• 1、 Lin, Chuankai,Liu, Jin-Biao,Wang, Ruixiang,Xie, Huilin. "Synthesis of salicylates from anionically activated aromatic trifluoromethyl group". supporting information. . Retrieved 2021/12/22.
• 2、 Talukdar, Ranadeep. "Single-Step Dual Functionalization: One-Pot Bromination-Cross-Dehydrogenative Esterification of Hydroxy Benzaldehydes with CCl 3 Br - A Comparison with Selectfluor". supporting information. p. 1713 - 1718. Retrieved 2019/08/28.