3-(4-Tert-butylphenyl)propanal

Base Information

• Chemical Name: 3-(4-Tert-butylphenyl)propanal
• CAS No.: 18127-01-0
• Molecular Formula: C13H18O
• Molecular Weight: 190.285
• Hs Code.: 2912299000
• European Community (EC) Number: 242-016-2
• UNII: H3XVS6E70V
• DSSTox Substance ID: DTXSID6044808
• Nikkaji Number: J260.882K
• Wikipedia: Bourgeonal
• Wikidata: Q895217
• ChEMBL ID: CHEMBL3183621
• Mol file: 18127-01-0.mol

Synonyms:bourgeonal

Chemical Property of 3-(4-Tert-butylphenyl)propanal

Chemical Property:

• Appearance/Colour: Colourless oil
• Vapor Pressure: 0.00934mmHg at 25°C
• Refractive Index: 1.493
• Boiling Point: 265.102 °C at 760 mmHg
• Flash Point: 115.802 °C
• PSA: 17.07000
• Density: 0.938 g/cm³
• LogP: 3.11560
• Storage Temp.: Refrigerator, Under Inert Atmosphere
• Sensitive.: Air Sensitive
• Solubility.: Chloroform, DMSO, Ethyl Acetate
• Water Solubility.: 132mg/L at 20℃
• 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: 170

Purity/Quality:

99% ^*data from raw suppliers

Bourgeonal ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi,N,Xn
• Statements: 22-43-51/53-62
• Safety Statements: 36/37-61

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C1=CC=C(C=C1)CCC=O
• Uses: A potent agonist at hOR17-4 (a human testicular olfactory receptor) and acts as a strong chemoattractant in sperm behavioral assays. The bourgeonal-hOR17-4 signaling pathway potentially governs chemi cal communication between sperm and egg and may be used to manipulate or block fertilization.

Technology Process of 3-(4-Tert-butylphenyl)propanal

There total 24 articles about 3-(4-Tert-butylphenyl)propanal 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: 90.9%

C15H22O2 → 3-(4-tert-butylphenyl)propionaldehyde (18127-01-0)

Guidance literature:

With hydrogenchloride; In water; Large scale;

Reference yield: 89.0%

3-(4-tert-butylphenyl)propan-1-ol (78574-08-0) → 3-(4-tert-butylphenyl)propionaldehyde (18127-01-0)

Guidance literature:

With 2,2,6,6-Tetramethyl-1-piperidinyloxy free radical; [bis(acetoxy)iodo]benzene; In dichloromethane; at 25 ℃; for 0.5h; Inert atmosphere;

DOI:10.1039/c9cc00223e

Reference yield: 88.0%

carbon monoxide (201230-82-2) + 4-tert-Butylstyrene (1746-23-2,26009-55-2) → 3-(4-tert-butylphenyl)propionaldehyde (18127-01-0) + 2-(4'-tert-butylphenyl)propionaldehhyde (61307-73-1)

Guidance literature:

With chloro(1,5-cyclooctadiene)rhodium(I) dimer; hydrogen; sodium 4-dodecylbenzenesulfonate; Sodium; 2-[bis-(2-diphenylphosphanyl-ethyl)-carbamoyl]-benzenesulfonate; In water; toluene; at 60 ℃; under 30003 Torr;

DOI:10.1016/j.cclet.2021.07.068

upstream raw materials:

3-(4-(tert-butyl)phenyl)propanenitrile

tert-butylbenzene

acrolein

acridine

Downstream raw materials:

3-(4-tert-butylphenyl)propionic acid

(R)-3-(4-tert-butylphenyl)-2-(hydroxy(phenyl)amino)propan-1-ol

C₂₀H₂₄OS₂

(S)-3-(4-(tert-butyl)phenyl)-2-methylpropan-1-ol

Refernces

• 1、 Chen, Fen-Er,Gao, Peng,Ke, Miaolin,Liang, Guanfeng,Ru, Tong. "Synthesis of rac-ɑ-aryl propionaldehydes via branched-selective hydroformylation of terminal arylalkenes using water-soluble Rh-PNP catalyst". . . Retrieved 2021/08/26.
• 2、 -. "Preparation method of 4-tert-butyl phenylpropionaldehyde". Paragraph 0026-0063. . Retrieved 2021/03/13.