1,1-Dimethyl-3-phenylpropyl acetate

Base Information

• Chemical Name: 1,1-Dimethyl-3-phenylpropyl acetate
• CAS No.: 103-07-1
• Molecular Formula: C13H18 O2
• Molecular Weight: 206.285
• Hs Code.: 2915390090
• European Community (EC) Number: 203-077-0
• UNII: 9YRG98MG30
• DSSTox Substance ID: DTXSID6051518
• Nikkaji Number: J33.456A
• Wikidata: Q27273387
• Metabolomics Workbench ID: 46603
• Mol file: 103-07-1.mol

Synonyms:2-methyl-4-phenyl-2-butyl acetate

Chemical Property of 1,1-Dimethyl-3-phenylpropyl acetate

Chemical Property:

• Vapor Pressure: 0.00273mmHg at 25°C
• Refractive Index: 1.4860 (estimate)
• Boiling Point: 285.9°Cat760mmHg
• Flash Point: 110.7°C
• PSA: 26.30000
• Density: 0.99g/cm³
• LogP: 2.96090
• XLogP3: 3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 203

Purity/Quality:

98%,99%, ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(=O)OC(C)(C)CCC1=CC=CC=C1
• Description: 2-Methyl-4-phenyl-2-butyl acetate has a jasmine and hyacinth-like odor with a slightly rose undertone.

Technology Process of 1,1-Dimethyl-3-phenylpropyl acetate

There total 8 articles about 1,1-Dimethyl-3-phenylpropyl 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: 83.0%

Ketene (463-51-4) + 4-phenyl-2-methyl-2-butanol (103-05-9) → 1,1-dimethyl-3-phenylpropyl acetate (103-07-1)

Guidance literature:

at 60 ℃; for 20.5h;

Reference yield: 77.0%

2,2-dimethyl-4-phenylbutyric acid (4374-44-1) + [bis(acetoxy)iodo]benzene (3240-34-4) → 1,1-dimethyl-3-phenylpropyl acetate (103-07-1)

Guidance literature:

With iodine; In dichloromethane; acetic acid; at 20 ℃; for 6h; Inert atmosphere; Irradiation;

DOI:10.3762/bjoc.14.92

Reference yield: 67.0%

4-phenyl-2-methyl-2-butanol (103-05-9) + acetic anhydride (108-24-7) → 1,1-dimethyl-3-phenylpropyl acetate (103-07-1)

Guidance literature:

With dmap; triethylamine; In dichloromethane; at 20 ℃; for 24h;

DOI:10.1021/ol300450j

upstream raw materials:

4-phenyl-2-methyl-2-butanol

acetic anhydride

styrene

phenethylmagnesium bromide

Downstream raw materials:

4-phenyl-2-methyl-2-butanol

(2-methyl-4-phenylbutan-2-yl)(phenyl)sulfane

3-methyl-1-phenylbut-2-ene

2-methyl-4-phenyl-1-butene

Refernces

• 1、 Tsutsumi, Tomohiro,Saitoh, Arisa,Kasai, Tomoyo,Chu, MengYue,Karanjit, Sangita,Nakayama, Atsushi,Namba, Kosuke. "Synthesis and evaluation of 1,1,7,7-tetramethyl-9-azajulolidine (TMAJ) as a highly active derivative of N,N-dimethylaminopyridine". supporting information. . Retrieved 2020/05/28.
• 2、 Chen, Jia,Lin, Jin-Hong,Xiao, Ji-Chang. "Dehydroxylation of alcohols for nucleophilic substitution". . p. 7034 - 7037. Retrieved 2018/07/05.