Benzenepentanal, alpha-methyl-

Base Information

• Chemical Name: Benzenepentanal, alpha-methyl-
• CAS No.: 36613-11-3
• Deprecated CAS: 75553-32-1
• Molecular Formula: C12H16O
• Molecular Weight: 176.258
• European Community (EC) Number: 455-570-7,686-255-4
• DSSTox Substance ID: DTXSID70884672
• Nikkaji Number: J1.017.095H
• Mol file: 36613-11-3.mol

Synonyms:2-methyl-5-phenylpentanal;Benzenepentanal, alpha-methyl-;36613-11-3;Benzenepentanal, .alpha.-methyl-;SCHEMBL585515;DTXSID70884672;AKOS013990361

Chemical Property of Benzenepentanal, alpha-methyl-

Chemical Property:

• Vapor Pressure: 0.00455mmHg at 25°C
• XLogP3: 3.1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 5
• Exact Mass: 176.120115130
• Heavy Atom Count: 13
• Complexity: 136

Purity/Quality:

99.9% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: CC(CCCC1=CC=CC=C1)C=O

Technology Process of Benzenepentanal, alpha-methyl-

There total 30 articles about Benzenepentanal, alpha-methyl- 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: 86.0%

rac-2-Methyl-5-phenylpentanal-1-d (75553-36-5) → rac-2-Methyl-5-phenylpentanal (36613-11-3)

Guidance literature:

With zinc; cob(I)alamin; In water; acetic acid; for 4h; Product distribution; Ambient temperature;

DOI:10.1002/hlca.19800630225

Reference yield: 84.0%

2-methyl-5-phenylpentanenitrile (53244-19-2) → rac-2-Methyl-5-phenylpentanal (36613-11-3)

Guidance literature:

With sodium hydride; zinc(II) chloride; In tetrahydrofuran; mineral oil; at 40 ℃; for 4h; Inert atmosphere; Sealed tube;

DOI:10.1055/s-0039-1690838

Reference yield: 81.0%

N,N,2-trimethyl-5-phenylpentanamide → rac-2-Methyl-5-phenylpentanal (36613-11-3)

Guidance literature:

With sodium hydride; sodium iodide; In tetrahydrofuran; at 40 ℃; chemoselective reaction;

DOI:10.1002/hlca.201800049

upstream raw materials:

formic acid

2-methyl-2-(3-phenyl-propyl)-oxirane

(E)-2-Methyl-5-phenyl-2-penten-1-ol

(Z)-2-methyl-5-phenylpent-2-en-1-ol

Downstream raw materials:

rac-2-Methyl-5-phenylpentanal-1-d