3-(4-Propan-2-ylphenyl)prop-2-enoic acid

Base Information

• Chemical Name: 3-(4-Propan-2-ylphenyl)prop-2-enoic acid
• CAS No.: 3368-21-6
• Molecular Formula: C12H14 O2
• Molecular Weight: 190.242
• Hs Code.: 29163900
• DSSTox Substance ID: DTXSID301259475
• Mol file: 3368-21-6.mol

Synonyms:4-i-propylcinnamic acid;3-(4-propan-2-ylphenyl)prop-2-enoic acid;116373-36-5;(E)-3-(4-Isopropyl-phenyl)-acrylic acid;3-[4-(propan-2-yl)phenyl]prop-2-enoic acid;Bionet2_001337;DTXSID301259475;FT-0618837;3-[4-(1-Methylethyl)phenyl]-2-propenoic acid

Chemical Property of 3-(4-Propan-2-ylphenyl)prop-2-enoic acid

Chemical Property:

• Appearance/Colour: white crystalline powder.
• Vapor Pressure: 0.000167mmHg at 25°C
• Melting Point: 157-159°C
• Boiling Point: 317 °C at 760 mmHg
• PKA: 4.54±0.10(Predicted)
• Flash Point: 221.5 °C
• PSA: 37.30000
• Density: 1.086 g/cm³
• LogP: 2.90780
• Storage Temp.: Hygroscopic, -20°C Freezer, Under inert atmosphere
• Solubility.: Chloroform (Slightly), Methanol (Slightly)
• XLogP3: 3.3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 190.099379685
• Heavy Atom Count: 14
• Complexity: 210

Purity/Quality:

99% ^*data from raw suppliers

3-(4-Isopropylphenyl)acrylicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xi
• Hazard Codes: Xi
• Statements: 36/37/38
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CC(C)C1=CC=C(C=C1)C=CC(=O)O

Technology Process of 3-(4-Propan-2-ylphenyl)prop-2-enoic acid

There total 16 articles about 3-(4-Propan-2-ylphenyl)prop-2-enoic acid 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: 91.0%

malonic acid (141-82-2) + (4-isopropylbenzaldehyde) (122-03-2) → (E)-4-isopropylcinnamic acid (3368-21-6,116373-36-5)

Guidance literature:

With piperidine; pyridine;

DOI:10.1016/j.ejmech.2018.02.054

Reference yield: 90.0%

malonic acid (141-82-2) + (4-isopropylbenzaldehyde) (122-03-2) → 4-isopropylcinnamic acid (3368-21-6)

Guidance literature:

With pyridine; aniline; In toluene; for 18h; Reflux;

DOI:10.1016/j.bmc.2017.05.011

Reference yield: 61.0%

(E)-4-(4-isopropylphenyl)but-3-en-2-one (74389-78-9,81467-89-2) → (E)-4-isopropylcinnamic acid (3368-21-6,116373-36-5)

Guidance literature:

With copper(l) iodide; hydroxylamine hydrochloride; oxygen; In dimethyl sulfoxide; at 100 ℃; for 12h;

DOI:10.1039/c5ob01569c

upstream raw materials:

piperidine

pyridine

malonic acid

(4-isopropylbenzaldehyde)

Downstream raw materials:

p-nitrocinnamic acid

4-isopropylstyrene

3-(p-isopropylphenyl)propionic acid

(E)-3-(4-isopropylphenyl)acryloyl chloride

Refernces

• 1、 Peng, Shiyong,Chen, Nuan,Zhang, Hong,He, Min,Li, Hongguang,Lang, Ming,Wang, Jian. "Palladium(II)-Catalyzed Oxidative Decarboxylative [2 + 2 + 1] Annulation of Cinnamic Acids with Alkynes: Access to Polysubstituted Pentafulvenes". supporting information. p. 5589 - 5593. Retrieved 2020/07/08.
• 2、 Giancotti, Gilda,Cancellieri, Michela,Balboni, Andrea,Giustiniano, Mariateresa,Novellino, Ettore,Delang, Leen,Neyts, Johan,Leyssen, Pieter,Brancale, Andrea,Bassetto, Marcella. "Rational modifications on a benzylidene-acrylohydrazide antiviral scaffold, synthesis and evaluation of bioactivity against Chikungunya virus". supporting information. p. 56 - 68. Retrieved 2018/03/06.