3-(4-Ethylphenyl)-2,2-dimethylpropanal

Base Information

• Chemical Name: 3-(4-Ethylphenyl)-2,2-dimethylpropanal
• CAS No.: 67634-15-5
• Molecular Formula: C₁₃H₁₈O
• Molecular Weight: 190.285
• Hs Code.: 2912299000
• European Community (EC) Number: 266-819-2
• UNII: 5V2FN5AA3W
• DSSTox Substance ID: DTXSID3052359
• Nikkaji Number: J333.250K
• Wikidata: Q27262908
• RXCUI: 1649018
• Mol file: 67634-15-5.mol

Synonyms:3-(4-ethylphenyl)-2,2-dimethylpropanal;floralozone

Chemical Property of 3-(4-Ethylphenyl)-2,2-dimethylpropanal

Chemical Property:

• Vapor Pressure: 0.00808mmHg at 25°C
• Refractive Index: 1.5310 (estimate)
• Boiling Point: 267.6°Cat760mmHg
• Flash Point: 118°C
• PSA: 17.07000
• Density: 0.952
• LogP: 3.01660
• Storage Temp.: 2-8°C
• Solubility.: Chloroform (Sparingly), Ethyl Acetate (Slightly), Hexanes (Sparingly)
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 190.135765193
• Heavy Atom Count: 14
• Complexity: 176

Purity/Quality:

99% ^*data from raw suppliers

3-(4-Ethylphenyl)-2,2-dimethylpropanal ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC1=CC=C(C=C1)CC(C)(C)C=O
• Uses: 3-(4-Ethylphenyl)-2,2-dimethylpropanal is an odorant used in antiperspirants.

Technology Process of 3-(4-Ethylphenyl)-2,2-dimethylpropanal

There total 3 articles about 3-(4-Ethylphenyl)-2,2-dimethylpropanal 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: 82.8%

4-ethylbenzyl bromide (57825-30-6) + isobutyraldehyde (78-84-2) → 4-ethyl-α,α-dimethyl-benzenepropanal (67634-15-5)

Guidance literature:

With sodium hydroxide; (4-ethyl-benzyl)-trimethyl-ammonium; bromide; In tetrahydrofuran; water; toluene; at 70 - 75 ℃; for 3h; Product distribution / selectivity;

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + ethylbenzene (100-41-4,27536-89-6) + isobutyraldehyde (78-84-2) → 4-ethyl-α,α-dimethyl-benzenepropanal (67634-15-5) + 2-ethyl-2,2-dimethyl-3-phenylpropanal (67634-14-4)

Guidance literature:

formaldehyd; ethylbenzene; With hydrogenchloride; sulfuric acid; tetrabutylammomium bromide; In water; at 50 ℃; for 20h;

isobutyraldehyde; With tetrabutyl-ammonium chloride; sodium hydroxide; In ethylbenzene; water; at 80 - 130 ℃; for 15h; Reagent/catalyst; Temperature;

Reference yield:

formaldehyd (50-00-0,30525-89-4,61233-19-0) + ethylbenzene (100-41-4,27536-89-6) + isobutyraldehyde (78-84-2) → 4-ethyl-α,α-dimethyl-benzenepropanal (67634-15-5) + 2-ethyl-2,2-dimethyl-3-phenylpropanal (67634-14-4) + 3-ethyl-2,2-dimethyl-3-phenylpropanal

Guidance literature:

formaldehyd; ethylbenzene; With hydrogenchloride; sulfuric acid; tetrabutyl-ammonium chloride; In water; at 65 ℃; for 15h;

isobutyraldehyde; With tetrabutyl-ammonium chloride; sodium hydroxide; In water; at 72 ℃; for 9h; Reagent/catalyst; Temperature; Overall yield = 85 %;

upstream raw materials:

4-ethylbenzyl bromide

isobutyraldehyde

formaldehyd

ethylbenzene

Refernces

• 1、 -. "A method of preparing sea breeze aldehyde". Paragraph 0073-0077; 0090-0092. . Retrieved 2017/02/23.