Allyl phenoxyacetate

Base Information

• Chemical Name: Allyl phenoxyacetate
• CAS No.: 7493-74-5
• Deprecated CAS: 863306-60-9
• Molecular Formula: C11H12O3
• Molecular Weight: 192.214
• Hs Code.: 29189900
• European Community (EC) Number: 231-335-2
• NSC Number: 408892
• UNII: Q3P8UAF9WE
• DSSTox Substance ID: DTXSID3064722
• Nikkaji Number: J33.469C
• Wikidata: Q27286963
• Metabolomics Workbench ID: 44984
• Mol file: 7493-74-5.mol

Synonyms:allyl phenoxyacetate

Chemical Property of Allyl phenoxyacetate

Chemical Property:

• Appearance/Colour: clear colourless to slightly yellow liquid
• Vapor Pressure: 0.00454mmHg at 25°C
• Refractive Index: n20/D 1.516(lit.)
• Boiling Point: 277.36 °C at 760 mmHg
• Flash Point: 111.195 °C
• PSA: 35.53000
• Density: 1.079 g/cm³
• LogP: 1.79460
• Storage Temp.: under inert gas (nitrogen or Argon) at 2-8°C
• Water Solubility.: practically insoluble
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 192.078644241
• Heavy Atom Count: 14
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

Allyl Phenoxyacetate ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22
• Safety Statements: 36-24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: C=CCOC(=O)COC1=CC=CC=C1
• Uses: Allyl Phenoxyacetate is a synthetic flavoring agent that is a stable, colorless to light yellow liquid of heavy fruit note odor. it should be stored in glass or tin containers. it is used in pineapple, quince, and fruit flavors with applications in candy and beverages at 1–3 ppm.

Technology Process of Allyl phenoxyacetate

There total 4 articles about Allyl phenoxyacetate 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: 95.7%

2-phenoxyacetic acid sodium salt (3598-16-1) + 3-chloroprop-1-ene (107-05-1) → allyl 2-phenoxyacetate (7493-74-5)

Guidance literature:

With N-benzyl-N,N,N-triethylammonium chloride; In toluene; Reflux;

Reference yield: 87.0%

potassium phenoxyacetate (58613-67-5) + allyl iodid (556-56-9) → allyl 2-phenoxyacetate (7493-74-5)

Guidance literature:

In N,N-dimethyl-formamide; at 147 ℃;

Reference yield:

potassium phenoxyacetate (58613-67-5) + allyl bromide (106-95-6) → allyl 2-phenoxyacetate (7493-74-5)

Guidance literature:

In N,N-dimethyl-formamide; at 147 ℃;

upstream raw materials:

potassium phenoxyacetate

allyl iodid

allyl bromide

2-phenoxyacetic acid sodium salt

Downstream raw materials:

2-phenoxyacetic acid

phenoxyacetyl-2,3-epoxipropyl ester

Refernces

• 1、 Voronkov, M. G.,Dubinskaya, E. I.,Dolmaa, G.,Klyba, L. V.. "ALLYL ESTERS OF AROXYACETIC ACIDS AND THEIR REACTION WITH TRIETHYLSILANE". . p. 958 - 961. Retrieved 2007/10/02.