4-(trans-4-Butylcyclohexyl)benzoic acid

Base Information

• Chemical Name: 4-(trans-4-Butylcyclohexyl)benzoic acid
• CAS No.: 83626-35-1
• Molecular Formula: C17H24O2
• Molecular Weight: 260.376
• European Community (EC) Number: 617-480-8
• DSSTox Substance ID: DTXSID00389266
• Wikidata: Q27165794
• Mol file: 83626-35-1.mol

Synonyms:4-(trans-4-butylcyclohexyl)benzoic acid;83626-35-1;4-(4-butylcyclohexyl)benzoic acid;4-(trans-4-n-Butylcyclohexyl)benzoic acid;4-Butylcyclohexyl Benzoic Acid;ChemDiv3_000313;Oprea1_048410;Oprea1_251533;SCHEMBL5888893;SCHEMBL5888896;4-butyl-cyclohexyl benzoic acid;CHEBI:94042;DTXSID00389266;HMS1473O05;MFCD06658178;AKOS000618608;AKOS015914945;4-(trans-4-butylcyclohexyl)benzoicacid;IDI1_019631;NCGC00176177-01;NCGC00176177-02;DS-17497;4-((1s,4r)-4-butylcyclohexyl)benzoic acid;B5318;CS-0152439;FT-0641912;Benzoic acid, 4-(4-butylcyclohexyl)-, trans-;F16530;AB01333092-02;A840616;BRD-K47709646-001-01-4;Q27165794

Chemical Property of 4-(trans-4-Butylcyclohexyl)benzoic acid

Chemical Property:

• Refractive Index: 1.523
• Boiling Point: 397.2 °C at 760 mmHg
• PKA: 4.33±0.10(Predicted)
• Flash Point: 188.6 °C
• PSA: 37.30000
• Density: 1.026 g/cm³
• LogP: 4.84880
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: soluble in Tetrahydrofuran
• XLogP3: 5.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 260.177630004
• Heavy Atom Count: 19
• Complexity: 271

Purity/Quality:

99%, ^*data from raw suppliers

4-(trans-4-Butylcyclohexyl)benzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)O
• Uses: Intermediates of Liquid Crystals

Technology Process of 4-(trans-4-Butylcyclohexyl)benzoic acid

There total 3 articles about 4-(trans-4-Butylcyclohexyl)benzoic 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:

4-(trans-4-butylcyclohexyl)acetophenone (83626-30-6) → p-(4-trans-butylcyclohexyl)benzoic acid (83626-35-1)

Guidance literature:

With bromine; In 1,4-dioxane; for 5h;

DOI:10.1080/00268948208072585

Reference yield:

trans-1-butyl-4-phenylcyclohexane (61203-95-0) → p-(4-trans-butylcyclohexyl)benzoic acid (83626-35-1)

Guidance literature:

Multi-step reaction with 2 steps

1: AlCl₃ / 3 h / 0 °C

2: Br₂ / dioxane / 5 h

With aluminium trichloride; bromine; In 1,4-dioxane;

DOI:10.1080/00268948208072585

Reference yield:

trans-4-butyl-(4-cyanophenyl) cyclohexane (61204-00-0) → p-(4-trans-butylcyclohexyl)benzoic acid (83626-35-1)

Guidance literature:

With sulfuric acid; water; for 5h; Heating;

upstream raw materials:

trans-4-butyl-(4-cyanophenyl) cyclohexane

4-(trans-4-butylcyclohexyl)acetophenone

trans-1-butyl-4-phenylcyclohexane

Downstream raw materials:

ethyl 4-(trans-4-butylcyclohexyl)benzoate

4-(trans-4-butylcyclohexyl)phenylmethyl β-D-glucopyranoside

4-(trans-4-butylcyclohexyl)phenylmethyl 2,3,4,6-tetra-O-acetyl-β-D-glucopyranoside

1-O-{4-(trans-4-butylcyclohexyl)benzoyl}-2,3,4,6-tetra-O-benzyl-β-D-glucopyranose

Refernces

• 1、 Szczucinski,Dabrowski. "CONVENIENT SYNTHESIS OF 4-(TRANS-4 prime -N-ALKYLCYCLOHEXYL) BENZOIC ACIDS.". . p. 55 - 64. Retrieved 2007/10/02.