1-Phenylpropyl acetate

Base Information

• Chemical Name: 1-Phenylpropyl acetate
• CAS No.: 2114-29-6
• Deprecated CAS: 83808-03-1
• Molecular Formula: C₁₁H₁₄O₂
• Molecular Weight: 178.231
• European Community (EC) Number: 218-312-2
• NSC Number: 404610
• DSSTox Substance ID: DTXSID70862834
• Nikkaji Number: J155.075F
• Wikidata: Q27155201
• Mol file: 2114-29-6.mol

Synonyms:1-Phenylpropyl acetate;2114-29-6;1-Acetoxy-1-phenylpropane;1-Phenyl-1-propanol acetate;(+)-1-phenylpropyl acetate;SCHEMBL664962;(r,s)-1-phenylpropyl acetate;alpha-Ethylbenzyl alcohol acetate;CHEBI:81260;DTXSID70862834;Acetic acid, 1-phenylpropyl ester;.alpha.-Ethylbenzyl alcohol acetate;EINECS 218-312-2;NSC404610;Benzyl alcohol, alpha-ethyl-, acetate;Benzenemethanol, alpha-ethyl-, acetate;NSC-404610;Benzenemethanol, alpha-ethyl-, 1-acetate;AI3-20523;Benzenemethanol, .alpha.-ethyl-, 1-acetate;C17666;Q27155201

Chemical Property of 1-Phenylpropyl acetate

Chemical Property:

• Vapor Pressure: 0.0693mmHg at 25°C
• Refractive Index: 1.496
• Boiling Point: 229.5°Cat760mmHg
• Flash Point: 91.7°C
• PSA: 26.30000
• Density: 1.012g/cm³
• LogP: 2.70080
• XLogP3: 2.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 178.099379685
• Heavy Atom Count: 13
• Complexity: 160

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C1=CC=CC=C1)OC(=O)C

Technology Process of 1-Phenylpropyl acetate

There total 115 articles about 1-Phenylpropyl acetate 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: 92.0%

1-Phenyl-1-propanol (93-54-9) + acetic anhydride (108-24-7) → 1-phenylpropyl acetate (83808-03-1,2114-29-6) + dimethylglyoxal (431-03-8)

Guidance literature:

With cobalt(II) chloride; In acetonitrile; at 80 ℃; for 2h;

DOI:10.1021/jo00033a020

Reference yield: 91.0%

1-Phenyl-1-propanol (93-54-9) → 1-phenylpropyl acetate (83808-03-1,2114-29-6) + 1-phenyl-propan-1-one (93-55-0)

Guidance literature:

With dihydrogen peroxide; methyltrioxorhenium(VII); sodium bromide; In acetic acid; for 10h; Ambient temperature;

DOI:10.1021/jo9817164

Reference yield: 85.7%

ethyl acetate (141-78-6) + 1-phenyl-propan-1-one (93-55-0) → 1-phenylpropyl acetate (83808-03-1,2114-29-6) + 1-Phenyl-1-propanol (93-54-9)

Guidance literature:

With NaHB₄; for 15h; Heating;

DOI:10.1080/00397919108021569

upstream raw materials:

phenylpropane

1-Phenyl-1-propanol

lead(IV) tetraacetate

acetic acid

Downstream raw materials:

(R)-1-phenyl-1-propanol

(S)-1-phenyl-1-propanol

(R)-1-phenylpropyl acetate

(S)-1-phenylpropyl acetate

Refernces

• 1、 Kamyshova et al.. "". . . Retrieved 1979.
• 2、 Murakami, Ryo,Suginome, Michinori,Yamamoto, Takeshi. "PQXdpap: Helical Poly(quinoxaline-2,3-diyl)s Bearing 4-(Dipropylamino)pyridin-3-yl Pendants as Chirality-Switchable Nucleophilic Catalysts for the Kinetic Resolution of Secondary Alcohols". supporting information. p. 8711 - 8716. Retrieved 2021/11/24.
• 3、 Chaubey, Snehkrishn A.,Mishra, Roli. "Synthesis of task-specific imidazolium ionic liquid as an efficient catalyst in acetylation of alcohols, phenols, and amines". . p. 3259 - 3268. Retrieved 2020/04/17.