Phenethyl phenylacetate

Base Information

• Chemical Name: Phenethyl phenylacetate
• CAS No.: 102-20-5
• Molecular Formula: C16H16O2
• Molecular Weight: 240.302
• Hs Code.: 29163990
• European Community (EC) Number: 203-013-1
• NSC Number: 6676
• UNII: 5J5OJ7GH15
• DSSTox Substance ID: DTXSID0044494
• Nikkaji Number: J74.787D
• Wikidata: Q27262386
• Metabolomics Workbench ID: 46801
• ChEMBL ID: CHEMBL3183441
• Mol file: 102-20-5.mol

Synonyms:Phenethyl phenylacetate;102-20-5;2-Phenylethyl phenylacetate;phenethyl 2-phenylacetate;Benzeneacetic acid, 2-phenylethyl ester;Phenylethyl phenylacetate;Phenylacetic acid, phenethyl ester;2-phenylethyl 2-phenylacetate;ACETIC ACID, PHENYL-, PHENETHYL ESTER;Benzylcarbinyl alpha-toluate;Phenethyl alpha-toluate;Benzylcarbinyl phenylacetate;2-Phenylethyl alpha-toluate;2-Phenylethyl benzeneacetate;FEMA No. 2866;AI3-20106;NSC 6676;.beta.-Phenylethyl phenylacetate;EINECS 203-013-1;Phenethyl .alpha.-toluate;BRN 2214383;UNII-5J5OJ7GH15;Benzylcarbinyl .alpha.-toluate;2-Phenylethyl .alpha.-toluate;5J5OJ7GH15;DTXSID0044494;NSC-6676;Phenylacetic acid, 2-phenylethyl ester;EC 203-013-1;3-09-00-02183 (Beilstein Handbook Reference);beta-Phenylethyl phenylacetate;alpha -toluate;phenethyl phenyl acetate;Phenethyl alpha -toluate;WLN: R2OV1R;Benzyl carbinyl phenylacetate;2-Phenylethyl alpha -toluate;Benzylcarbinyl alpha -toluate;SCHEMBL245747;beta -phenylethyl phenylacetate;CHEMBL3183441;DTXCID8024494;FEMA 2866;NSC6676;CHEBI:173735;Tox21_300689;PHENETHYL PHENYLACETATE [FCC];PHENETHYL PHENYLACETATE [FHFI];AKOS015915025;Phenylacetic Acid 2-Phenylethyl Ester;LS-3033;benzene acetic acid 2-phenyl ethyl ester;NCGC00248140-01;NCGC00254597-01;AC-10231;AS-64043;CAS-102-20-5;Phenethyl phenylacetate, >=98%, FCC, FG;FT-0658045;P0126;A50727;2-Methyl-1,3-thiazole-4-carboxylic acid, 97%;A800540;W-108881;Q27262386

Chemical Property of Phenethyl phenylacetate

Chemical Property:

• Vapor Pressure: 2.3E-05mmHg at 25°C
• Melting Point: 28 °C(lit.)
• Refractive Index: n20/D 1.55(lit.)
• Boiling Point: 359.9 °C at 760 mmHg
• PKA: 0[at 20 ℃]
• Flash Point: 145.8 °C
• PSA: 26.30000
• Density: 1.082 g/cm³
• LogP: 3.01500
• Solubility.: 1g/L in organic solvents at 20 ℃
• Water Solubility.: 15.56-22mg/L at 20-22℃
• XLogP3: 3.9
• 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% ^*data from raw suppliers

2-Phenylethyl Phenylacetate >97.0%(GC) ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/38
• Safety Statements: 26-36

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1=CC=C(C=C1)CCOC(=O)CC2=CC=CC=C2
• Uses: 2-Phenylethyl 2-Phenylacetate is an antimicrobial spray applied freshening compounds for fabric. Phenethyl Phenylacetate is a flavoring agent that is a colorless or pale yellow liquid, with an odor resembling roses and hyacinth, which becomes solid at <26°c (78.8°f). it is soluble in alcohol, insol- uble in water. it is obtained by chemical synthesis.

Technology Process of Phenethyl phenylacetate

There total 38 articles about Phenethyl 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: 99.0%

2-phenylethanol (60-12-8) → phenyl-acetic acid phenethyl ester (102-20-5) + phenylacetaldehyde (122-78-1)

Guidance literature:

With silica gel; 4-acetylamino-2,2,6,6-tetramethylpiperidine-1-oxoammonium perchlorate; In dichloromethane;

DOI:10.1021/jo981322c

Reference yield: 98.6%

phenylacetic acid (103-82-2) + 2-phenylethanol (60-12-8) → phenyl-acetic acid phenethyl ester (102-20-5)

Guidance literature:

With potassium hydroxide;

Reference yield: 94.0%

2-phenylethanol (60-12-8) → phenyl-acetic acid phenethyl ester (102-20-5)

Guidance literature:

With periodic acid; pyridinium chlorochromate; In acetonitrile; at 0 - 20 ℃; for 2h;

DOI:10.1016/j.tetlet.2005.01.076

upstream raw materials:

phenylacetic acid

2-phenylethanol

aluminum ethoxide

phenylacetaldehyde

Downstream raw materials:

styrene

phenylacetic acid

tribenzylcarbinol

(+/-)-phenethyl 2-phenylpent-4-enoate

Refernces

• 1、 Ruggli,Hegedues. "-". . p. 1285,1293, 1294. Retrieved 1942.
• 2、 Nordstrom, Lars Ulrik,Vogt, Henning,Madsen, Robert. "Amide synthesis from alcohols and amines by the extrusion of dihydrogen". . p. 17672 - 17673. Retrieved 2008.
• 3、 Kushwaha, Shreya,Nagarajan, Rajamani. "Spin glass behavior and oxidative catalytic property of Zn2MnO4 from a metathesis driven metastable precursor". . . Retrieved 2021.
• 4、 Kashparova,Papina,Kashparov,Zhukova, I. Yu.,Ilchibaeva,Kagan, E. Sh.. "One-pot electrochemical synthesis of acid anhydrides from alcohols". . . Retrieved 2017.
• 5、 Izumi, Aki,Obora, Yasushi,Sakaguchi, Satoshi,Ishii, Yasutaka. "Oxidative dimerization of primary alcohols to esters catalyzed by iridium complexes". . p. 9199 - 9201. Retrieved 2006.
• 6、 Hackbusch, Sven,Franz, Andreas H.. "Oxidative esterification of primary alcohols with TEMPO/CaCl2/Oxone under hydrous conditions". . p. 2873 - 2876. Retrieved 2016.
• 7、 Dalla-Santa, Oscar,Lundberg, Helena,Szabó, Zoltán,Villo, Piret. "Kinetic Analysis as an Optimization Tool for Catalytic Esterification with a Moisture-Tolerant Zirconium Complex". . p. 6959 - 6969. Retrieved 2020/06/27.