alpha,alpha-Dimethylbenzyl isobutyrate

Base Information

• Chemical Name: alpha,alpha-Dimethylbenzyl isobutyrate
• CAS No.: 7774-60-9
• Molecular Formula: C13H18 O2
• Molecular Weight: 206.285
• European Community (EC) Number: 231-876-4
• UNII: 40AZG77VFH
• DSSTox Substance ID: DTXSID1064798
• Metabolomics Workbench ID: 47842
• Nikkaji Number: J183.038D
• Wikidata: Q27258317
• Mol file: 7774-60-9.mol

Synonyms:2-Phenylpropan-2-yl 2-methylpropanoate;7774-60-9;alpha,alpha-Dimethylbenzyl isobutyrate;1-Methyl-1-phenylethyl isobutyrate;2-Phenylpropan-2-yl isobutyrate;Propanoic acid, 2-methyl-, 1-methyl-1-phenylethyl ester;Phenyl dimethyl carbinyl isobutyrate;FEMA No. 2388;40AZG77VFH;1-Methyl-1-phenylethyl 2-methylpropanoate;alpha,alpha-Dimethylbenzyl 2-methylpropanoate;Isobutyric acid, alpha,alpha-dimethylbenzyl ester;Propanoic acid,2-methyl-, 1-methyl-1-phenylethyl ester;.alpha.,.alpha.-Dimethylbenzyl isobutyrate;UNII-40AZG77VFH;EINECS 231-876-4;a,a-Dimethylbenzyl isobutyrate;SCHEMBL827153;DTXSID1064798;FEMA 2388;PHENYLDIMETHYLCARBINYL ISOBUTYRATE;NS00022780;ALPHA,ALPHA-DIMETHYLBENZYL ISOBUTYRATE-;.ALPHA.,.ALPHA.-DIMETHYLBENZYL-ISOBUTYRATE;Q27258317;.ALPHA.,.ALPHA.-DIMETHYLBENZYL 2-METHYL-PROPANOATE;.ALPHA.,.ALPHA.-DIMETHYLBENZYL ISOBUTYRATE [FHFI]

Chemical Property of alpha,alpha-Dimethylbenzyl isobutyrate

Chemical Property:

• Vapor Pressure: 0.012mmHg at 25°C
• Boiling Point: 260.216°C at 760 mmHg
• Flash Point: 93.23°C
• PSA: 26.30000
• Density: 0.985g/cm³
• LogP: 3.12090
• XLogP3: 3.2
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 213

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)OC(C)(C)C1=CC=CC=C1

Technology Process of alpha,alpha-Dimethylbenzyl isobutyrate

There total 2 articles about alpha,alpha-Dimethylbenzyl 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: 99.5%

1-methyl-1-phenylethyl alcohol (617-94-7) + 2-Methylpropionic anhydride (97-72-3) → α,α-dimethylbenzyl 2-methylpropanoate (7774-60-9)

Guidance literature:

With triethylamine; magnesium bromide; In dichloromethane; at 20 ℃; for 0.416667h;

DOI:10.1021/jo9609485

Reference yield:

1-methyl-1-phenylethyl alcohol (617-94-7) + isobutyryl chloride (79-30-1) → α,α-dimethylbenzyl 2-methylpropanoate (7774-60-9)

Guidance literature:

With bis(methylcyclopentadienyl) tin; Yield given. Multistep reaction; 1.) toluene, r.t., 30 min; 2.) toluene-HMPA, 100 deg C, 7 h;

DOI:10.1246/cl.1983.293

Reference yield: 99.0%

α,α-dimethylbenzyl 2-methylpropanoate (7774-60-9) + toluene-4-sulfonamide (70-55-3) → N-(α,α-dimethylbenzyl)-p-toluenesulfonamide (66898-03-1)

Guidance literature:

With dimethylethylsilane; (Ace)Ru₃(CO)7; In dichloromethane; at 20 ℃; for 6h; Inert atmosphere;

DOI:10.1002/anie.201201426

upstream raw materials:

1-methyl-1-phenylethyl alcohol

isobutyryl chloride

2-Methylpropionic anhydride

Downstream raw materials:

N-(α,α-dimethylbenzyl)-p-toluenesulfonamide

C₁₇H₂₁NO₂S