3-Phenylpropyl benzoate

Base Information

• Chemical Name: 3-Phenylpropyl benzoate
• CAS No.: 60045-26-3
• Molecular Formula: C16H16 O2
• Molecular Weight: 240.302
• Hs Code.: 2916310090
• European Community (EC) Number: 611-930-7
• NSC Number: 404465
• UNII: 0NAP1ZH91D
• DSSTox Substance ID: DTXSID60323626
• Nikkaji Number: J167.563J
• Wikidata: Q27236997
• Mol file: 60045-26-3.mol

Synonyms:3-phenylpropyl benzoate;60045-26-3;Benzenepropanol, 1-benzoate;Benzenepropanol, benzoate;3-Phenyl-1-propanol benzoate;1-Propanol, 3-phenyl-, benzoate;UNII-0NAP1ZH91D;0NAP1ZH91D;EC 611-930-7;NSC 404465;NSC-404465;phenylpropylbenzoate;NSC404465;DTXSID60323626;benzoic acid 3-phenyl-propyl ester;AKOS003495948;Q27236997;Z54190085

Chemical Property of 3-Phenylpropyl benzoate

Chemical Property:

• Vapor Pressure: 1.49E-05mmHg at 25°C
• Boiling Point: 366.2°C at 760 mmHg
• Flash Point: 161.8°C
• PSA: 26.30000
• Density: 1.087g/cm³
• LogP: 3.47620
• XLogP3: 4.4
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 240.115029749
• Heavy Atom Count: 18
• Complexity: 238

Purity/Quality:

99.9% ^*data from raw suppliers

3-PHENYLPROPYL BENZOATE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCCOC(=O)C2=CC=CC=C2

Technology Process of 3-Phenylpropyl benzoate

There total 56 articles about 3-Phenylpropyl benzoate 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%

3-Phenyl-1-propanol (122-97-4) + benzoyl chloride (98-88-4) → 3-phenylpropyl benzoate (60045-26-3)

Guidance literature:

With triethylamine; In tetrahydrofuran; at 20 ℃; for 2h;

DOI:10.1021/acsmedchemlett.0c00331

Reference yield: 99.7%

3-Phenyl-1-propanol (122-97-4) → 3-phenylpropyl benzoate (60045-26-3)

Guidance literature:

With potassium hydroxide; benzoic acid;

Reference yield: 99.0%

3-Phenyl-1-propanol (122-97-4) + benzoic acid anhydride (93-97-0) → 3-phenylpropyl benzoate (60045-26-3)

Guidance literature:

With potassium tropolonato; In acetonitrile; at 70 ℃; for 4h;

DOI:10.1021/acscatal.0c03702

upstream raw materials:

3-Phenyl-1-propanol

benzoic acid

S-ethyl thiobenzoate

trimethylsilyl benzoate

Downstream raw materials:

cinnamyl benzoate

C₁₆H₁₅FO₂

C₂₂H₂₆N₂O₆

3-benzoyloxy-1-phenylpropyl nitrate

Refernces

• 1、 Nikitas, Nikolaos F.,Apostolopoulou, Mary K.,Skolia, Elpida,Tsoukaki, Anna,Kokotos, Christoforos G.. "Photochemical Activation of Aromatic Aldehydes: Synthesis of Amides, Hydroxamic Acids and Esters". supporting information. p. 7915 - 7922. Retrieved 2021/05/03.
• 2、 Mai, Binh Khanh,Koenigs, Rene M.,Nguyen, Thanh Vinh,Lyons, Demelza J.M.,Empel, Claire,Pace, Domenic P.,Dinh, An H.. "Tropolonate salts as acyl-transfer catalysts under thermal and photochemical conditions: Reaction scope and mechanistic insights". . p. 12596 - 12606. Retrieved 2020/11/18.