2-Methyl-3-phenylpropyl acetate

Base Information

• Chemical Name: 2-Methyl-3-phenylpropyl acetate
• CAS No.: 79211-56-6
• Molecular Formula: C12H16O2
• Molecular Weight: 192.258
• NSC Number: 26441
• DSSTox Substance ID: DTXSID00282546
• Nikkaji Number: J1.673.986C
• Mol file: 79211-56-6.mol

Synonyms:2-methyl-3-phenylpropyl acetate;79211-56-6;NSC26441;SCHEMBL10886546;DTXSID00282546;NSC-26441

Chemical Property of 2-Methyl-3-phenylpropyl acetate

Chemical Property:

• Vapor Pressure: 0.00547mmHg at 25°C
• Boiling Point: 274.2°C at 760 mmHg
• Flash Point: 112.8°C
• Density: 1g/cm³
• XLogP3: 2.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 192.115029749
• Heavy Atom Count: 14
• Complexity: 171

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2-Methyl-3-phenylpropyl acetate

There total 19 articles about 2-Methyl-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: 94.0%

2-methyl-3-phenylpropanol (22436-06-2,77943-96-5,78964-61-1,7384-80-7) + acetyl chloride (75-36-5) → (±)-2-methyl-3-phenylpropyl acetate (79211-56-6)

Guidance literature:

With pyridine; In dichloromethane; at 0 - 20 ℃;

DOI:10.1016/j.tet.2020.130984

Reference yield: 94.0%

2-methyl-3-phenylpropanol (22436-06-2,77943-96-5,78964-61-1,7384-80-7) + acetic anhydride (108-24-7) → (±)-2-methyl-3-phenylpropyl acetate (79211-56-6)

Guidance literature:

With dmap; triethylamine; In dichloromethane; at 20 ℃; for 3h;

DOI:10.1016/j.tetasy.2003.09.049

Reference yield: 86.0%

vinyl acetate (108-05-4,9003-20-7) + (S)-2-methyl-3-phenylpropan-1-ol (7384-80-7,77943-96-5,78964-61-1,22436-06-2) → (2S)-2-methyl-3-phenylpropyl acetate (79211-56-6)

Guidance literature:

With lipase Amano PS; In toluene; at 20 ℃; for 4.3h; enantioselective reaction; Enzymatic reaction;

DOI:10.1016/j.tet.2020.130984

upstream raw materials:

2-methyl-3-phenylpropanol

acetic anhydride

2-benzylpropionaldehyde

acetyl chloride

Downstream raw materials:

(S)-2-methyl-3-phenylpropan-1-ol

(2R)-2-methyl-3-phenyl-1-propanol

(R)-2-methyl-3-phenyl-1-propyl acetate

2-methyl-3-phenylpropanol

Refernces

• 1、 Quan, Xu,Parihar, Vijay Singh,Bera, Milan,Andersson, Pher G.. "Iridium catalysts with Chiral bicyclic pyridine-phosphane ligands for the asymmetric hydrogenation of olefins". . p. 140 - 146. Retrieved 2014/01/06.
• 2、 Mazuela, Javier,Pamies, Oscar,Dieguez, Montserrat. "Expanded scope of the asymmetric hydrogenation of minimally functionalized olefins catalyzed by iridium complexes with phosphite-thiazoline ligands". . p. 2410 - 2417. Retrieved 2013/08/23.