Butyl phenylacetate

Base Information

• Chemical Name: Butyl phenylacetate
• CAS No.: 122-43-0
• Molecular Formula: C12H16O2
• Molecular Weight: 192.258
• Hs Code.: 2916399090
• European Community (EC) Number: 204-543-6
• UNII: TR6RZ109SI
• DSSTox Substance ID: DTXSID9059541
• Nikkaji Number: J74.784J
• Wikidata: Q27290201
• Metabolomics Workbench ID: 49036
• Mol file: 122-43-0.mol

Synonyms:Butyl phenylacetate;butyl 2-phenylacetate;122-43-0;Benzeneacetic acid, butyl ester;n-Butyl phenylacetate;Butyl benzene acetate;Butyl alpha-toluate;Butyl benzeneacetate;Butyl phenylethanoate;ACETIC ACID, PHENYL-, BUTYL ESTER;Phenylethanoic acid butyl ester;BUTYL PHENYL ACETATE;Phenylacetic acid butyl ester;FEMA No. 2209;EINECS 204-543-6;UNII-TR6RZ109SI;BRN 2046682;TR6RZ109SI;AI3-02942;4-09-00-01619 (Beilstein Handbook Reference);Butylphenylacetat;2-phenylacetic acid butyl ester;butylphenylacetate;n-Butyl phenyl acetate;PHENYLACETATE, BUTYL;BUTYL .ALPHA.-TOLUATE;SCHEMBL456516;DTXSID9059541;FEMA 2209;BUTYL PHENYLACETATE [FCC];CHEBI:179903;BUTYL PHENYLACETATE [FHFI];AKOS015890782;Butyl phenylacetate, >=98%, FCC, FG;AS-77100;CS-0456232;FT-0623337;A804889;Q27290201

Chemical Property of Butyl phenylacetate

Chemical Property:

• Appearance/Colour: White powder
• Vapor Pressure: 0.0109mmHg at 25°C
• Refractive Index: n20/D 1.49(lit.)
• Boiling Point: 262.453 °C at 760 mmHg
• Flash Point: 104.708 °C
• PSA: 26.30000
• Density: 1.003 g/cm³
• LogP: 2.57240
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 160

Purity/Quality:

99% ^*data from raw suppliers

Butyl phenylacetate ≥98%, FCC, FG ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 20/21/22-36/37/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCOC(=O)CC1=CC=CC=C1

Technology Process of Butyl phenylacetate

There total 47 articles about Butyl phenylacetate 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: 100.0%

boric acid tributyl ester (688-74-4) + carbon monoxide (201230-82-2) + benzyl bromide (100-39-0) → butyl phenylacetate (122-43-0)

Guidance literature:

1,5-hexadienerhodium(I)-chloride dimer; at 75 ℃; under 760 Torr; Heating; overnight; other solvent;

DOI:10.1016/S0040-4039(01)91168-2

Reference yield: 99.0%

phenylacetic acid (103-82-2) + 2-methyl-propan-1-ol (78-83-1) → butyl phenylacetate (122-43-0)

Guidance literature:

With sulfuric acid; acetonitrile; at 80 - 85 ℃; for 16 - 18h;

DOI:10.1080/00397911.2013.837485

Reference yield: 94.0%

phenylacetylene (536-74-3) + butan-1-ol (71-36-3) → phenylacetic acid (103-82-2) + butyl phenylacetate (122-43-0)

Guidance literature:

With dihydrogen peroxide; methyltrioxorhenium(VII); for 48h; Yields of byproduct given;

DOI:10.1021/jo00129a010

upstream raw materials:

1-bromo-butane

phenylacetic acid

boric acid tributyl ester

carbon monoxide

Downstream raw materials:

Ethyl 2-phenylethanoate

phenylacetic acid octyl ester

2-methylpropyl phenylacetate

n-butyl 2-oxo-2-phenylacetate

Refernces

• 1、 Auer,Wandeler,Goebel,Baiker. "Heterogeneous Coupling of Phenylethyne over Cu-Mg-Al Mixed Oxides: Influence of Catalyst Composition and Calcination Temperature on Structural and Catalytic Properties". . p. 1 - 12. Retrieved 1997.
• 2、 Auer, Stefan M.,Schneider, Michael,Baiker, Alfons. "Novel Heterogeneous Route for the Coupling of Phenylethyne by a Catalyst derived from Cu-Mg-Al Hydrotalcite". . p. 2057 - 2058. Retrieved 1995.
• 3、 Talukdar, Ranadeep. "IrIII-Catalyzed direct syntheses of amides and esters using nitriles as acid equivalents: A photochemical pathway". supporting information. p. 5303 - 5308. Retrieved 2020/04/17.
• 4、 Chirila, Andrei,van Vliet, Kaj M.,Paul, Nanda D.,de Bruin, Bas. "[Co(MeTAA)] Metalloradical Catalytic Route to Ketenes via Carbonylation of Carbene Radicals". supporting information. p. 2251 - 2258. Retrieved 2018/04/09.