Hexyl phenylacetate

Base Information

• Chemical Name: Hexyl phenylacetate
• CAS No.: 5421-17-0
• Molecular Formula: C14H20 O2
• Molecular Weight: 220.312
• Hs Code.: 2916399090
• European Community (EC) Number: 226-537-2
• NSC Number: 6652
• UNII: 9OMY0L6TTU
• DSSTox Substance ID: DTXSID1063859
• Nikkaji Number: J184.048G
• Wikidata: Q27272831
• Metabolomics Workbench ID: 47898
• Mol file: 5421-17-0.mol

Synonyms:Hexyl phenylacetate;hexyl 2-phenylacetate;5421-17-0;Benzeneacetic acid, hexyl ester;n-Hexyl phenylacetate;Hexyl benzeneacetate;Hexyl alpha-toluate;Phenylacetic acid hexyl ester;FEMA No. 3457;Acetic acid, phenyl-, hexyl ester;UNII-9OMY0L6TTU;9OMY0L6TTU;NSC 6652;NSC-6652;EINECS 226-537-2;AI3-22219;hexylphenylacetat;FEMA 3457;HEXYL .ALPHA.-TOLUATE;SCHEMBL872994;DTXSID1063859;NSC6652;CHEBI:191568;HEXYL PHENYLACETATE [FHFI];FT-0627063;Q27272831

Chemical Property of Hexyl phenylacetate

Chemical Property:

• Vapor Pressure: 0.00132mmHg at 25°C
• Refractive Index: n20/D 1.485(lit.)
• Boiling Point: 297.7oC at 760 mmHg
• Flash Point: 108.7oC
• PSA: 26.30000
• Density: 0.98g/cm3
• LogP: 3.35260
• XLogP3: 4.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 220.146329876
• Heavy Atom Count: 16
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

HEXYL PHENYLACETATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCOC(=O)CC1=CC=CC=C1
• Description: Hexyl phenylacetate has a sweet-green, fruity-winey odor.

Technology Process of Hexyl phenylacetate

There total 10 articles about Hexyl 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: 97.0%

phenylacetic acid (103-82-2) + hexan-1-ol (111-27-3) → Phenylessigsaeurehexylester (5421-17-0)

Guidance literature:

With 2,2,6,6-tetramethylpiperidinium triflate; In neat liquid; at 120 ℃; for 6h; Green chemistry;

DOI:10.1016/j.tetlet.2016.09.061

Reference yield: 87.0%

benzeneacetic acid methyl ester (101-41-7) + hexan-1-ol (111-27-3) → Phenylessigsaeurehexylester (5421-17-0)

Guidance literature:

With tetrabutylammonium acetate; oxiranyl-methanol; In hexane; for 2h; Reflux;

DOI:10.1016/j.tetlet.2019.06.056

Reference yield: 85.0%

hexyl 2-propenyl ether (3295-94-1) + phenylacetyl chloride (103-80-0) → Phenylessigsaeurehexylester (5421-17-0) + 3-chloroprop-1-ene (107-05-1)

Guidance literature:

With zinc; In Petroleum ether; at 28 ℃; for 2h;

DOI:10.1021/jo00108a048

upstream raw materials:

phenylacetonitrile

hexan-1-ol

phenylacetyl chloride

Ethyl 2-phenylethanoate

Refernces

• 1、 Gao, Lan,Liu, Taoping,Tao, Xiaochun,Huang, Yongmin. "2,2,6,6-Tetramethylpiperidinium triflate (TMPT): a highly selective and self-separated catalyst for esterification". supporting information. p. 4905 - 4909. Retrieved 2016/10/24.
• 2、 Betti, Cecilia,Landini, Dario,Maia, Angelamaria. "Reactivity of anionic nucleophiles in ionic liquids and molecular solvents". . p. 1689 - 1695. Retrieved 2008/09/18.