4-(4-Pentylcyclohexyl)benzoic acid

Base Information

• Chemical Name: 4-(4-Pentylcyclohexyl)benzoic acid
• CAS No.: 65355-30-8
• Molecular Formula: C18H26O2
• Molecular Weight: 274.403
• Hs Code.: 29163990
• European Community (EC) Number: 685-423-4
• DSSTox Substance ID: DTXSID50389271
• Nikkaji Number: J3.595.731F
• Mol file: 65355-30-8.mol

Synonyms:65355-30-8;4-(trans-4-pentylcyclohexyl)benzoic acid;4-(4-pentylcyclohexyl)benzoic acid;4-(trans-4-n-Pentylcyclohexyl)benzoic acid;4-((1s,4r)-4-Pentylcyclohexyl)benzoic acid;trans-4-(4-n-Pentylcyclohexyl)benzoic acid;4-(trans-4-Amylcyclohexyl)benzoic Acid;4-pentyl-cyclohexyl benzoic acid;4-Pentyl Cyclohexyl Benzoic Acid;SCHEMBL220859;SCHEMBL220860;SCHEMBL13394845;DTXSID50389271;YXKKMVGGPRVHIL-SHTZXODSSA-N;MFCD06208360;STK670837;AKOS001720940;AKOS015914918;4-(trans-4-pentylcyclohexyl)benzoicacid;NCGC00332291-01;p-(trans-4-pentylcyclohexyl)benzoic acid;DS-12818;CS-0152358;FT-0600955;FT-0702191;Benzoic acid, 4-(trans-4-pentylcyclohexyl)-;J3.595.731F;F16571;AB01326462-02;A835084

Chemical Property of 4-(4-Pentylcyclohexyl)benzoic acid

Chemical Property:

• Vapor Pressure: 1.78E-07mmHg at 25°C
• Melting Point: 179.0 and le 183.0 °C
• Refractive Index: 1.52
• Boiling Point: 410.5 °C at 760 mmHg
• PKA: 4.33±0.10(Predicted)
• Flash Point: 195.2 °C
• PSA: 37.30000
• Density: 1.015 g/cm³
• LogP: 5.23890
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Slightly soluble in water.
• XLogP3: 6.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 274.193280068
• Heavy Atom Count: 20
• Complexity: 284

Purity/Quality:

99%, ^*data from raw suppliers

4-(trans-4-Pentylcyclohexyl)benzoicAcid ^*data from reagent suppliers

Safty Information:

• Statements: 36/37/38
• Safety Statements: 26-37-60

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC1CCC(CC1)C2=CC=C(C=C2)C(=O)O
• Uses: Intermediates of Liquid Crystals It has been used for intermediate of liquid crystals.

Technology Process of 4-(4-Pentylcyclohexyl)benzoic acid

There total 12 articles about 4-(4-Pentylcyclohexyl)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: 74.0%

4-(trans-4-pentylcyclohexyl)benzonitrile (61204-01-1,62788-05-0) → 4-(Trans-4'-pentylcyclohexyl)-benzoic acid (65355-30-8)

Guidance literature:

With sulfuric acid; acetic acid; at 120 ℃;

DOI:10.1002/hlca.19880710218

Reference yield:

4-(4'-pentyl-cyclohexyl)-acetophenone (78531-59-6) → 4-(Trans-4'-pentylcyclohexyl)-benzoic acid (65355-30-8)

Guidance literature:

With sodium hydroxide; bromine; In 1,4-dioxane; at 35 - 40 ℃; for 3h; Yield given;

Reference yield:

4-n-pentylcyclohexanone (61203-83-6) → 4-(Trans-4'-pentylcyclohexyl)-benzoic acid (65355-30-8)

Guidance literature:

Multi-step reaction with 5 steps

1: 2.) 10percent aq. HCl / 1.) diethyl ether, 1 h, heating

2: p-toluenesulfonic acid / toluene / Heating

3: H₂ / 10percent Pd/C / ethanol

4: AlCl₃ / 1,2-dichloro-ethane / 0.5 h

5: aq. NaOH, Br₂ / dioxane / 3 h / 35 - 40 °C

With hydrogenchloride; sodium hydroxide; aluminium trichloride; hydrogen; bromine; toluene-4-sulfonic acid; palladium on activated charcoal; In 1,4-dioxane; ethanol; 1,2-dichloro-ethane; toluene;

upstream raw materials:

4-(trans-4-pentylcyclohexyl)benzonitrile

4-(4'-pentyl-cyclohexyl)-acetophenone

4-n-pentylcyclohexanone

(4-Pentylidene-cyclohexyl)-benzene

Downstream raw materials:

(R)-Benzyl 2-<4-<4-(trans-4-pentylcyclohexyl)benzyloxy>phenoxy>propanoate

trans-4-cyclohexyl-1-carboxylic acid

4-(trans-4'-n-Pentylcyclohexyl)benzoic acid chloride

4-(4-Pentyl-cyclohexyl)-benzamide