1-Phenylethyl acetate

Base Information

• Chemical Name: 1-Phenylethyl acetate
• CAS No.: 93-92-5
• Deprecated CAS: 1335-75-7,50373-55-2,50373-55-2
• Molecular Formula: C₁₀H₁₂O₂
• Molecular Weight: 164.204
• Hs Code.: 2915 39 00
• European Community (EC) Number: 202-288-5,608-412-8
• NSC Number: 2397
• UNII: FYS3E9NBA3
• DSSTox Substance ID: DTXSID6041636
• Nikkaji Number: J155.063B
• Wikidata: Q27278293
• RXCUI: 1427219,2374917
• Metabolomics Workbench ID: 45659
• ChEMBL ID: CHEMBL3184429
• Mol file: 93-92-5.mol

Synonyms:alpha-methylbenzyl acetate

Chemical Property of 1-Phenylethyl acetate

Chemical Property:

• Appearance/Colour: clear colorless to pale yellow viscous liquid
• Vapor Pressure: 0.203mmHg at 25°C
• Melting Point: -60°C
• Refractive Index: n20/D 1.494(lit.)
• Boiling Point: 288 °C at 760 mmHg
• Flash Point: 170.2 °C
• PSA: 26.30000
• Density: 1.09 g/cm³
• LogP: 2.31070
• Storage Temp.: Store below +30°C.
• Water Solubility.: 1.27g/L at 20℃
• XLogP3: 2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 148

Purity/Quality:

99% , ^*data from raw suppliers

Methyl phenylcarbinyl acetate ≥98%, FCC, FG ^*data from reagent suppliers

Safty Information:

• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C1=CC=CC=C1)OC(=O)C
• Description: α-Methylbenzyl acetate has an intensive green odor suggestive of gardenia with a bitter, acrid taste, interesting on dilution. May be prepared by acetylation of methyl phenyl carbinol; from benzaldehyde by reacting with magnesium methyl bromide and subsequent acetylation; from 1-bromoethylbenzene and silver acetate in acetic acid.
• Uses: Styralyl Acetate is a freshening compound with Alkoxylated Phenols.

Technology Process of 1-Phenylethyl acetate

There total 153 articles about 1-Phenylethyl 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: 82.0%

Isopropenyl acetate (108-22-5) + 1-Phenylethanol (98-85-1,13323-81-4) → 1-methyl-3-phenyl-butanal (17913-10-9) + 1-phenylethyl acetate (93-92-5,50373-55-2)

Guidance literature:

Isopropenyl acetate; 1-Phenylethanol; With gallium(III) bromide; In dichloromethane; at 40 ℃; for 2h; Inert atmosphere;

With sodium hydrogencarbonate; In diethyl ether; dichloromethane; water;

DOI:10.1002/anie.200904069

Reference yield: 81.0%

benzylidene 1,1-diacetate (581-55-5) → 1-phenylethyl acetate (93-92-5,50373-55-2) + benzaldehyde (100-52-7)

Guidance literature:

With magnesium; In tetrahydrofuran; at 20 ℃; for 3h; Title compound not separated from byproducts; ultrasound irradiation;

DOI:10.1016/S0040-4020(97)00789-8

Reference yield: 80.0%

ethyl acetate (141-78-6) + acetophenone (98-86-2) → 1-Phenylethanol (98-85-1,13323-81-4) + 1-phenylethyl acetate (93-92-5,50373-55-2)

Guidance literature:

With sodium tetrahydroborate; for 7h; Product distribution; Heating; other aldehydes and ketones;

DOI:10.1080/00397919108021569

upstream raw materials:

Perbenzoic acid

3-phenyl-butan-2-one

ethylbenzene

1-Phenylethanol

Downstream raw materials:

styrene

acetic acid

(S)-1-phenylethanol

(R)-1-phenylethanol

Refernces

• 1、 Badillo-Gómez,Sánchez-Rodríguez,Toscano,Gouygou,Ortega-Alfaro,López-Cortés. "Ruthenium complex based on [N,N,O] tridentate -2-ferrocenyl-2-thiazoline ligand for catalytic transfer hydrogenation". . . Retrieved 2020/12/14.
• 2、 Hayashi, Hiroyuki,Yasukochi, Shotaro,Sakamoto, Tatsuhiro,Hatano, Manabu,Ishihara, Kazuaki. "Insight into the Mechanism of the Acylation of Alcohols with Acid Anhydrides Catalyzed by Phosphoric Acid Derivatives". . p. 5197 - 5212. Retrieved 2021/04/12.