3-Hexenyl salicylate

Base Information

• Chemical Name: 3-Hexenyl salicylate
• CAS No.: 65405-77-8
• Molecular Formula: C13H16O3
• Molecular Weight: 220.268
• Hs Code.: 2918230000
• European Community (EC) Number: 265-745-8,268-844-4
• UNII: C78Y9OR6YH
• DSSTox Substance ID: DTXSID20887219
• Nikkaji Number: J76.333K,J334.106B
• Wikidata: Q27160480
• Mol file: 65405-77-8.mol

Synonyms:3-hexenyl salicylate;3-hexenyl salicylate, (E)-isomer;cis-3-hexenyl salicylate

Chemical Property of 3-Hexenyl salicylate

Chemical Property:

• Appearance/Colour: Colorless to pale yellow liquid
• Vapor Pressure: 0.000246mmHg at 25°C
• Refractive Index: n20/D 1.521(lit.)
• Boiling Point: 314.8 °C at 760 mmHg
• PKA: 8.12±0.30(Predicted)
• Flash Point: 126.2 °C
• PSA: 46.53000
• Density: 1.09 g/cm³
• LogP: 2.90530
• Water Solubility.: 5mg/L at 20℃
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 220.109944368
• Heavy Atom Count: 16
• Complexity: 235

Purity/Quality:

99.9% ^*data from raw suppliers

cis-3-HexenylSalicylate ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC=CCCOC(=O)C1=CC=CC=C1O
• Isomeric SMILES: CC/C=C/CCOC(=O)C1=CC=CC=C1O

Technology Process of 3-Hexenyl salicylate

There total 2 articles about 3-Hexenyl 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: 89.2%

(Z)-3-Hexen-1-ol (928-96-1) + methyl salicylate (119-36-8,8024-54-2) → 3-(Z)-hexenyl 2-hydroxybenzoate (65405-77-8)

Guidance literature:

dibutyltin diacetate; at 140 - 170 ℃; for 2h; under 699.82 Torr; Product distribution / selectivity;

Reference yield:

→ 3-(Z)-hexenyl 2-hydroxybenzoate (65405-77-8)

Guidance literature:

Purification / work up;

Reference yield: 75.0%

3-(Z)-hexenyl 2-hydroxybenzoate (65405-77-8) → C13H16O4 + 4-oxohexyl 2-hydroxybenzoate (1436784-53-0)

Guidance literature:

With tetrafluoroboric acid; water; palladium diacetate; p-benzoquinone; In N,N-dimethyl acetamide; acetonitrile; at 20 ℃; for 16h;

upstream raw materials:

(Z)-3-Hexen-1-ol

methyl salicylate

Downstream raw materials:

4-oxohexyl 2-hydroxybenzoate

Refernces

• 1、 -. "PERFUME COMPOSITION". . . Retrieved 2008/06/13.