Benzenepropanal, 4-(1-methylethyl)-

Base Information

• Chemical Name: Benzenepropanal, 4-(1-methylethyl)-
• CAS No.: 7775-00-0
• Molecular Formula: C12H16 O
• Molecular Weight: 176.258
• European Community (EC) Number: 231-885-3
• UNII: WSW8QXE6HG
• DSSTox Substance ID: DTXSID6074883
• Nikkaji Number: J326.556K
• Wikidata: Q27292810
• RXCUI: 2378840
• Metabolomics Workbench ID: 47234
• Mol file: 7775-00-0.mol

Synonyms:7775-00-0;Benzenepropanal, 4-(1-methylethyl)-;Cuminyl acetaldehyde;3-(4-isopropylphenyl)propanal;3-(4-propan-2-ylphenyl)propanal;3-(p-Cumenyl)propionaldehyde;Cuminacetaldehyde;3-p-Cumenylpropionaldehyde;3-(p-Isopropylphenyl)propionaldehyde;Cymylpropanal, p-;FEMA No. 2957;Propionaldehyde, 3-P-cumenyl-;Isopropylhydrocinnamaldehyde, p-;Hydrocinnamaldehyde, p-isopropyl-;4-(1-Methylethyl)benzenepropanal;UNII-WSW8QXE6HG;WSW8QXE6HG;3-(p-Isopropylphenyl)propionaldeyde;3-[4-(PROPAN-2-YL)PHENYL]PROPANAL;EINECS 231-885-3;3-(4-isopropylphenyl)propionaldehyde;p-Cymylpropanal;CYCLEMAX;4-Isopropylbenzenepropanal;3-p-cumenyl-propionaldehyde;p-Isopropylhydrocinnamaldehyde;SCHEMBL933030;p-Isopropyl-Hydrocinnamaldehyde;3-(4-isopropylphenyl)-propanal;DTXSID6074883;FEMA 2957;CHEBI:173484;4-(1-methylethyl)-benzenepropanal;3 - (p - cumenyl)propionaldehyde;Bencenpropanal, 4-(1-metiletil)-;Benzenepropanal,4-(1-methylethyl)-;4-(1-Methylethyl)benzenepropanal, 9CI;3-[4-(1-methylethyl)phenyl]-3-oxopropanal;EN300-1858485;3-(P-ISOPROPYLPHENYL)-PROPIONALDEHYDE [FHFI];Q27292810

Chemical Property of Benzenepropanal, 4-(1-methylethyl)-

Chemical Property:

• Vapor Pressure: 0.0182mmHg at 25°C
• Boiling Point: 253.5°C at 760 mmHg
• Flash Point: 111.8°C
• PSA: 17.07000
• Density: 0.946g/cm³
• LogP: 2.94150
• Water Solubility.: 87.8mg/L at 22℃
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 176.120115130
• Heavy Atom Count: 13
• Complexity: 143

Purity/Quality:

99.9% ^*data from raw suppliers

3-(4-ISOPROPYL-PHENYL)-PROPIONALDEHYDE 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C1=CC=C(C=C1)CCC=O
• Description: 3-(p-Isopropylphenyl)propionaldehyde has a powerful, sweet, green, floral odor and a peculiar, sweet, green, fruity flavor. May be produced by a condensation of cumin aldehyde with acetaldehyde, followed by hydrogenation to the saturated aldehyde; also from cumyl magnesium chloride and propyl formate, followed by acid hydrolysis of the acetal.

Technology Process of Benzenepropanal, 4-(1-methylethyl)-

There total 11 articles about Benzenepropanal, 4-(1-methylethyl)- 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: 60.0%

3-(4-isopropylphenyl)-2-methylpropanol (79942-40-8) → 3-(4'-isopropylphenyl)propanal (7775-00-0)

Guidance literature:

With sodium acetate; pyridinium chlorochromate; In dichloromethane; at 10 ℃; for 2.5h;

Reference yield:

carbon monoxide (201230-82-2) + 4-isopropylstyrene (2055-40-5) → 2-(4-isopropyl-phenyl)-propionaldehyde (34291-99-1,166538-01-8,166538-03-0) + 3-(4'-isopropylphenyl)propanal (7775-00-0)

Guidance literature:

With [3-{(1-3-η³)-1,2,3-trimethylallyl}-1,2-(CH₃)₂-3,1,2-closo-RhC₂B₉H₉]; hydrogen; In carbon dioxide; at 60 ℃; for 3 - 5h; under 22801.5 Torr; Reagent/catalyst; regioselective reaction; Autoclave; liquid CO₂;

DOI:10.1021/om300432j

Reference yield:

ethyl 3-(4'-isopropylphenyl)propionate (79942-37-3) → 3-(4'-isopropylphenyl)propanal (7775-00-0)

Guidance literature:

With diisobutylaluminium hydride; In n-heptane;

upstream raw materials:

Acetic acid (E)-3-(4-isopropyl-phenyl)-propenyl ester

Isopropylbenzene

acrolein

ethyl 3-(4'-isopropylphenyl)propionate

Downstream raw materials:

1-(3-bromo-propyl)-4-isopropyl-benzene

5-(4'-isopropylphenyl)-2-mesyloxypentene

5-(4'-isopropylphenyl)-2E-pentenol

5-(4'-isopropylphenyl)-2E-pentene

Refernces

• 1、 Galkin, Konstantin I.,Lubimov, Sergey E.,Godovikov, Ivan A.,Dolgushin, Fedor M.,Smolyakov, Alexander F.,Sergeeva, Elena A.,Davankov, Vadim A.,Chizhevsky, Igor T.. "New acyclic (π-Allyl)-closo-rhodacarboranes with an agostic CH 3...Rh bonding interaction that operate as unmodified rhodium-based catalysts for alkene hydroformylation". . p. 6080 - 6084. Retrieved 2012/10/30.
• 2、 -. "PYRAZOLO-TETRAHYDRO PYRIDINE DERIVATIVES AS OREXIN RECEPTOR ANTAGONISTS". Page/Page column 11; 18. . Retrieved 2009/04/24.