1-Phenylethyl isobutyrate

Base Information

• Chemical Name: 1-Phenylethyl isobutyrate
• CAS No.: 7775-39-5
• Molecular Formula: C12H16O2
• Molecular Weight: 192.258
• European Community (EC) Number: 231-894-2
• UNII: K9REG8PIWP
• DSSTox Substance ID: DTXSID50864119
• Nikkaji Number: J183.040F
• Wikidata: Q27282137
• Metabolomics Workbench ID: 47900
• Mol file: 7775-39-5.mol

Synonyms:alpha-methylbenzyl isobutyrate

Chemical Property of 1-Phenylethyl isobutyrate

Chemical Property:

• Vapor Pressure: 0.0326mmHg at 25°C
• Refractive Index: 1.493
• Boiling Point: 243.1 °C at 760 mmHg
• Flash Point: 91.3 °C
• PSA: 26.30000
• Density: 0.996 g/cm³
• LogP: 2.94680
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 181

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)OC(C)C1=CC=CC=C1
• Description: α-Methylbenzyl isobutyrate has a jasmine-like, floral odor. May be prepared by esterification (under azeotropic conditions) of methylphenylcarbinol with isobutyric acid.

Technology Process of 1-Phenylethyl isobutyrate

There total 4 articles about 1-Phenylethyl isobutyrate 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%

1-Phenylethanol (98-85-1,13323-81-4) + 2-Methylpropionic anhydride (97-72-3) → isobutyric acid 1-phenyl-ethyl ester (7775-39-5)

Guidance literature:

With bifunctional polymer; In toluene; at 20 ℃; for 1h;

DOI:10.1055/s-0035-1560415

Reference yield: 89.0%

1-Phenylethanol (98-85-1,13323-81-4) + isopropenyl isobutyrate (69638-94-4) → isobutyric acid 1-phenyl-ethyl ester (7775-39-5)

Guidance literature:

With Zeolite NaA; neodymium (III) isopropoxide; In n-heptane; at 50 ℃; for 0.25h;

DOI:10.1039/b413944e

Reference yield:

Isovaleric anhydride (1468-39-9) + 1-Phenylethanol (98-85-1,13323-81-4) → isobutyric acid 1-phenyl-ethyl ester (7775-39-5)

Guidance literature:

With 4-mesityl-6-methyl-3,4-dihydro-2H-benzo[4,5]thiazolo[3,2-a]pyrimidine; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20 - 25 ℃;

DOI:10.1021/jo200984n

upstream raw materials:

1-Phenylethanol

isopropenyl isobutyrate

2-Methylpropionic anhydride

isobutyric Acid

Downstream raw materials:

1-Phenylethanol

(R)-1-phenylethanol

(1R)-1-phenylethyl 2-methylpropanoate

(S)-1-phenylethyl 2-methylpropanoate

Refernces

• 1、 P?lloth, Benjamin,Sibi, Mukund P.,Zipse, Hendrik. "The Size-Accelerated Kinetic Resolution of Secondary Alcohols". supporting information. p. 774 - 778. Retrieved 2020/12/01.
• 2、 Ma, Shuang,Toy, Patrick H.. "Chromatography-Free Esterification Reactions Using a Bifunctional Polymer". supporting information. p. 1207 - 1210. Retrieved 2016/05/10.