3-methyl-2-phenylbutyraldehyde

Base Information

• Chemical Name: 3-methyl-2-phenylbutyraldehyde
• CAS No.: 2439-44-3
• Molecular Formula: C11H14 O
• Molecular Weight: 162.232
• Hs Code.: 2912299000
• European Community (EC) Number: 219-461-6
• UNII: OC2500269O
• DSSTox Substance ID: DTXSID60862944
• Metabolomics Workbench ID: 46106
• Nikkaji Number: J216.079J
• Wikidata: Q27285565
• Mol file: 2439-44-3.mol

Synonyms:Butyraldehyde,3-methyl-2-phenyl- (7CI,8CI); 3-Methyl-2-phenylbutanal; a-Isopropylphenylacetaldehyde

Chemical Property of 3-methyl-2-phenylbutyraldehyde

Chemical Property:

• Vapor Pressure: 0.052mmHg at 25°C
• Boiling Point: 234.7°Cat760mmHg
• Flash Point: 101.5°C
• PSA: 17.07000
• Density: 0.953g/cm³
• LogP: 2.62510
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 162.104465066
• Heavy Atom Count: 12
• Complexity: 134

Purity/Quality:

97% ^*data from raw suppliers

3-methyl-2-phenylbutanal ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(C=O)C1=CC=CC=C1
• Description: 3-Methyl-2-phenylbutyraldehyde has a green, fruity odor when dilute. Below 5 ppm, the flavor is fruity. Above 20 ppm, the flavor is bitter. This substance may be prepared from phenyl isopropylglycidic acid; by rearrangement of 2-phenylpentane-l,2-diol.

Technology Process of 3-methyl-2-phenylbutyraldehyde

There total 24 articles about 3-methyl-2-phenylbutyraldehyde 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: 99.0%

2-(1-methylethyl)-2-phenyloxirane (16282-55-6) → 3-methyl-2-phenylbutanal (2439-44-3)

Guidance literature:

With C₃₆H₅₄IrNP⁽¹⁺⁾*C₃₂H₁₂BF₂₄^(1-); In tetrahydrofuran; at 23 - 100 ℃; for 24h; Schlenk technique; Inert atmosphere; Sealed tube;

DOI:10.1039/c4cc05260a

Reference yield: 97.0%

carbon monoxide (201230-82-2) + (2-methyl-1-propenyl)-benzene (768-49-0) → 3-methyl-2-phenylbutanal (2439-44-3)

Guidance literature:

With dicarbonylacetylacetonato rhodium (I); C₃₇H₅₀NO₄P; hydrogen; In toluene; at 100 ℃; for 12h; under 15001.5 Torr; regioselective reaction; Autoclave;

DOI:10.1021/acs.orglett.9b01639

Reference yield: 91.0%

2-phenyl-3-methylbutanol (90499-41-5) → 3-methyl-2-phenylbutanal (2439-44-3)

Guidance literature:

With oxalyl dichloride; dimethyl sulfoxide; triethylamine; In dichloromethane; at -78 - 20 ℃;

DOI:10.1021/jo035745c

upstream raw materials:

phenyl isopropyl ketone

t-butyl β-isopropyl-β-phenylglycidate

3-carbethoxy-2-(1-methylethyl)-2-phenyloxirane

(E)-(3-methylbut-1-en-1-yl)benzene

Downstream raw materials:

(5RS,6RS)-5-hydroxy-2,2,7-trimethyl-6-phenyloctan-3-one

(5SR,6RS)-5-hydroxy-2,2,7-trimethyl-6-phenyloctan-3-one

3-phenyl-4-methylpentan-2-one

2-chloro-3-methyl-2-phenylbutanal