2-Methylbutyl phenylacetate

Base Information

• Chemical Name: 2-Methylbutyl phenylacetate
• CAS No.: 61889-11-0
• Molecular Formula: C13H18 O2
• Molecular Weight: 206.285
• European Community (EC) Number: 263-299-9
• DSSTox Substance ID: DTXSID70866892
• Nikkaji Number: J306.931A
• Mol file: 61889-11-0.mol

Synonyms:2-Methylbutyl phenylacetate;2-methylbutyl 2-phenylacetate;61889-11-0;Benzeneacetic acid, 2-methylbutyl ester;EINECS 263-299-9;2-Methylbutyl phenyl acetate;SCHEMBL19024806;DTXSID70866892;Benzeneacetic acid 2-methylbutyl ester;Phenylacetic acid, 2-methylbutyl ester

Chemical Property of 2-Methylbutyl phenylacetate

Chemical Property:

• Vapor Pressure: 0.00528mmHg at 25°C
• Boiling Point: 274.8°C at 760 mmHg
• Flash Point: 103.2°C
• PSA: 26.30000
• Density: 0.988g/cm³
• LogP: 2.81840
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 183

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(C)COC(=O)CC1=CC=CC=C1

Technology Process of 2-Methylbutyl phenylacetate

There total 4 articles about 2-Methylbutyl 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: 47.0%

benzeneacetic acid methyl ester (101-41-7) → Phenyl-acetic acid 2-methyl-butyl ester (61889-11-0,104750-73-4)

Guidance literature:

In acetonitrile; Ambient temperature; Et₄NClO₄ electrolyte, glassy carbon cathode, Pt anode, -1,7 V potential;

DOI:10.1016/S0040-4039(00)83938-6

Reference yield:

phenylacetic acid (103-82-2) + (2S)-2-methyl-1-butanol (1565-80-6) → phenyl-acetic acid-(2-methyl-butyl ester) (61889-11-0)

Guidance literature:

With sulfuric acid; phenylacetic acid d-pentyl ester;

Reference yield:

phenylacetic acid (103-82-2) + (+/-)-2-methyl-1-butanol (137-32-6) → phenyl-acetic acid-(2-methyl-butyl ester) (61889-11-0)

Guidance literature:

With sulfuric acid;

upstream raw materials:

phenylacetic acid

(2S)-2-methyl-1-butanol

(+/-)-2-methyl-1-butanol

benzeneacetic acid methyl ester

Downstream raw materials:

benzyl 2-phenylacetate

benzeneacetic acid methyl ester

Refernces

• 1、 FUNCKE,ERNSTING,GOOTJES,REKKER,NAUTA. "Studies on spasmolytics. II. Effect of structural changes in nitrogen-free esters with spasmolytic action; phenylacetic acid and dyphenylacetic acid ester; various derivatives 3,3,5-trimethycyclohexyl-amygdalate (cyclospasmol).". . p. 492 - 494. Retrieved 2007/10/12.