3-Phenylbutyraldehyde

Base Information

• Chemical Name: 3-Phenylbutyraldehyde
• CAS No.: 16251-77-7
• Deprecated CAS: 108211-22-9,65885-41-8,65885-41-8
• Molecular Formula: C10H12 O
• Molecular Weight: 148.205
• Hs Code.: 2912299000
• European Community (EC) Number: 240-362-9,688-513-1
• UNII: 1B5MVX2XGA
• DSSTox Substance ID: DTXSID4047098
• Nikkaji Number: J82.489E
• Wikidata: Q27252186
• Metabolomics Workbench ID: 130675
• ChEMBL ID: CHEMBL3187537
• Mol file: 16251-77-7.mol

Synonyms:3-phenylbutanal;3-phenylbutyraldehyde

Chemical Property of 3-Phenylbutyraldehyde

Chemical Property:

• Vapor Pressure: 0.206mmHg at 25°C
• Refractive Index: n20/D 1.5179(lit.)
• Boiling Point: 209.2°Cat760mmHg
• Flash Point: 96.7°C
• PSA: 17.07000
• Density: 0.966g/cm³
• LogP: 2.37910
• Water Solubility.: 2g/L at 20℃
• XLogP3: 1.9
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 3
• Exact Mass: 148.088815002
• Heavy Atom Count: 11
• Complexity: 114

Purity/Quality:

99.9% ^*data from raw suppliers

3-Phenylbutyraldehyde 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(CC=O)C1=CC=CC=C1
• Uses: 3-Phenylbutyraldehyde was used as a reactant to study the kinetics of the reaction of hydrogen peroxide and certain aromatic aldehydes with cytochrome P450BM3-F87G.

Technology Process of 3-Phenylbutyraldehyde

There total 207 articles about 3-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: 98.0%

isopropenylbenzene (98-83-9,6144-04-3,25014-31-7,42612-14-6) → 3-Phenylbutyraldehyde (16251-77-7)

Guidance literature:

With dicarbonyl(acetylacotonato)rhodium(I); carbon monoxide; hydrogen; C₃₁H₂₅O₂P; In dodecane; toluene; at 110 ℃; for 4h; under 7500.75 Torr; Reagent/catalyst; Temperature; Pressure;

Reference yield: 68.0%

3-phenyl-1-butanol (2722-36-3) → 3-Phenylbutyraldehyde (16251-77-7) + 2-methylene-3-phenylbutyraldehyde (80691-79-8)

Guidance literature:

With dimethyl sulfoxide; at 190 ℃; for 24h;

Reference yield: 50.0%

trans-Crotonaldehyde (123-73-9,4170-30-3) + triphenylantimony (603-36-1) → biphenyl (92-52-4,1594-86-1) + 3-Phenylbutyraldehyde (16251-77-7)

Guidance literature:

With silver(I) acetate; palladium diacetate; In acetic acid; at 25 ℃; for 24h;

DOI:10.1016/0040-4039(94)88042-5

upstream raw materials:

1-bromo-2-phenylpropane

3-phenyl-1-butanol

1,1,1-trichloro-4-phenyl-pentan-2-ol

(E)-but-2-enol

Downstream raw materials:

2-Formylamino-4-phenyl-pentanoic acid amide

methyl hexanoate

2-chloro-3-phenylbutyraldehyde dimethyl acetal

(4S,5S)-1,3-Dimethyl-4,5-diphenyl-2-(2-phenyl-propyl)-imidazolidine

Refernces

• 1、 Beck,W.,Menzel,H.. "-". . p. 307 - 310. Retrieved 1977.
• 2、 Martin, Ruben,Pericàs, Miquel A.,Sau, Miriam. "Pd-Catalyzed Arylation of 1,2-Amino Alcohol Derivatives via β-Carbon Elimination". supporting information. p. 52 - 56. Retrieved 2021/12/29.
• 3、 Liu, Wei,Wu, Qiang,Wang, Miao,Huang, Yahao,Hu, Peng. "Iron-Catalyzed C-C Single-Bond Cleavage of Alcohols". supporting information. p. 8413 - 8418. Retrieved 2021/11/01.