3-(4-Cyclohexylbenzoyl)acrylic acid

Base Information

• Chemical Name: 3-(4-Cyclohexylbenzoyl)acrylic acid
• CAS No.: 58897-74-8
• Molecular Formula: C16H18 O3
• Molecular Weight: 258.317
• Hs Code.: 2918300090
• European Community (EC) Number: 672-261-4
• DSSTox Substance ID: DTXSID60420664
• Nikkaji Number: J1.109.208J
• Wikidata: Q76310512
• Mol file: 58897-74-8.mol

Synonyms:58897-74-8;3-(4-Cyclohexylbenzoyl)acrylic acid;4-(4-cyclohexylphenyl)-4-oxobut-2-enoic acid;(E)-4-(4-cyclohexylphenyl)-4-oxobut-2-enoic acid;(2E)-4-(4-cyclohexylphenyl)-4-oxobut-2-enoic acid;HMS1452P15;SBB061878;Cyto12C3;SCHEMBL7102000;DTXSID60420664;CCG-40807;MFCD00075856;AKOS005203246;IDI1_019026;MS-10600;4-(4-cyclohexylphenyl)-4-oxobut-2-enoicacid;F77900;A832066;(E)-4-Oxo-4-(4-cyclohexylphenyl)-2-butenoic acid;SR-01000630923-1;tert-Butyl4-(2-chloroethyl)tetrahydro-1(2H)-pyrazinecarboxylate

Chemical Property of 3-(4-Cyclohexylbenzoyl)acrylic acid

Chemical Property:

• Vapor Pressure: 1.97E-08mmHg at 25°C
• Melting Point: 140-142°C
• Boiling Point: 437.6oC at 760 mmHg
• PKA: 3.20±0.10(Predicted)
• Flash Point: 232.6oC
• PSA: 54.37000
• Density: 1.156g/cm3
• LogP: 3.55780
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 258.125594432
• Heavy Atom Count: 19
• Complexity: 345

Purity/Quality:

98%Min ^*data from raw suppliers

4-(4-Cyclohexylphenyl)-4-oxobut-2-enoicacid 97% ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: C1CCC(CC1)C2=CC=C(C=C2)C(=O)C=CC(=O)O
• Isomeric SMILES: C1CCC(CC1)C2=CC=C(C=C2)C(=O)/C=C/C(=O)O

Technology Process of 3-(4-Cyclohexylbenzoyl)acrylic acid

There total 2 articles about 3-(4-Cyclohexylbenzoyl)acrylic 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: 86.0%

→ (E)-4-(4-cyclohexylphenyl)-4-oxobut-2-enoic acid (58897-74-8)

Guidance literature:

Reference yield: 62.0%

maleic anhydride (108-31-6) + 1-phenyl-1-cyclohexane (827-52-1,5379-26-0) → (E)-4-(4-cyclohexylphenyl)-4-oxobut-2-enoic acid (58897-74-8)

Guidance literature:

With aluminium trichloride; In dichloromethane; for 4.5h; Ambient temperature;

DOI:10.1248/cpb.37.1260

Reference yield: 90.0%

(E)-4-(4-cyclohexylphenyl)-4-oxobut-2-enoic acid (58897-74-8) + tert-butyl 4-(aminomethyl)piperidine-1-carboxylate (144222-22-0) → (E)-tert-butyl 4-((4-(4-cyclohexylphenyl)-4-oxobut-2-enamido)methyl)piperidine-1-carboxylate

Guidance literature:

With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; In tetrahydrofuran; dichloromethane; at 20 ℃; for 2h;

upstream raw materials:

maleic anhydride

1-phenyl-1-cyclohexane

Downstream raw materials:

2-acetylthio-3-(4-cyclohexylbenzoyl)propionic acid

3-(4-cyclohexylbenzoyl)propionic acid

Refernces

• 1、 -. "Arylalkane, arylalkene and aryl azaalkane, medicaments containing said compounds and method for the production thereof". Page/Page column 63-64. . Retrieved 2010/11/27.