4-Hexylbenzoic acid

Base Information

• Chemical Name: 4-Hexylbenzoic acid
• CAS No.: 21643-38-9
• Molecular Formula: C13H18O2
• Molecular Weight: 206.285
• Hs Code.: 29163990
• European Community (EC) Number: 244-490-6
• NSC Number: 172887
• UNII: VF567YY01P
• DSSTox Substance ID: DTXSID7066720
• Nikkaji Number: J42.049B
• Wikidata: Q72482296
• ChEMBL ID: CHEMBL390624
• Mol file: 21643-38-9.mol

Synonyms:4-Hexylbenzoic acid;21643-38-9;Benzoic acid, 4-hexyl-;4-n-Hexylbenzoic acid;p-Hexylbenzoic acid;p-n-Hexylbenzoic acid;BENZOIC ACID, p-HEXYL-;VF567YY01P;EINECS 244-490-6;NSC 172887;NSC-172887;BRN 2046454;para-n-hexyl benzoic acid;4n-hexylbenzoic acid;1-ethylbutyl benzoate;Maybridge1_002028;UNII-VF567YY01P;SCHEMBL503506;CHEMBL390624;DTXSID7066720;HMS547E04;MFCD00013997;NSC172887;AKOS002685622;CCG-236301;CS-W015311;LS-37514;4-Hexylbenzoic acid, liquid crystal, 99%;FT-0618589;H0829;D90955;4-09-00-01934 (Beilstein Handbook Reference);A815569;W-107535

Chemical Property of 4-Hexylbenzoic acid

Chemical Property:

• Appearance/Colour: slightly beige crystalline powder or flakes
• Vapor Pressure: 6.27E-05mmHg at 25°C
• Melting Point: 95-97 °C
• Refractive Index: 1.5211 (estimate)
• Boiling Point: 330.3 °C at 760 mmHg
• PKA: 4.36±0.10(Predicted)
• Flash Point: 157.5 °C
• PSA: 37.30000
• Density: 1.027 g/cm³
• LogP: 3.50760
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: methanol: 0.1 g/mL, clear
• XLogP3: 5.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 206.130679813
• Heavy Atom Count: 15
• Complexity: 181

Purity/Quality:

98% ^*data from raw suppliers

4-n-Hexylbenzoic acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn
• Hazard Codes: Xn
• Statements: 36/37-22
• Safety Statements: 22-24/25

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCC1=CC=C(C=C1)C(=O)O
• Uses: Intermediates of Liquid Crystals

Technology Process of 4-Hexylbenzoic acid

There total 8 articles about 4-Hexylbenzoic 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: 97.0%

4-hexylbenzoyl chloride (50606-95-6) → 4-hexylbenzoic acid (21643-38-9)

Guidance literature:

With sodium hydroxide; In tetrahydrofuran; water; for 3h; Reflux;

DOI:10.1039/c6md00365f

Reference yield:

4-hexylbenzaldehyde (49763-69-1) → 4-hexylbenzoic acid (21643-38-9)

Guidance literature:

With jones reagent; In acetone; for 0.5h; Ambient temperature;

DOI:10.1021/jm00396a013

Reference yield:

hexylbenzene (1077-16-3) → 4-hexylbenzoic acid (21643-38-9)

Guidance literature:

Multi-step reaction with 2 steps

1: trifluoroacetic acid / 80 °C

2: Jones reagent / acetone / 0.5 h / Ambient temperature

With jones reagent; In acetone; trifluoroacetic acid;

DOI:10.1021/jm00396a013

upstream raw materials:

oxalyl dichloride

hexylbenzene

4-hexylbenzaldehyde

carbon dioxide

Downstream raw materials:

2-(4-Hexyl-phenyl)-benzo[1,2-d;5,4-d']bisoxazole

2-Hexyl-6-(4-hexyl-phenyl)-benzo[1,2-d;5,4-d']bisoxazole

2,6-Bis-(4-hexyl-phenyl)-benzo[1,2-d;5,4-d']bisoxazole

8-(p-hexylbenzoyl)amino-2-(5-tetrazolyl)-4-oxo-4H-1-benzopyran

Refernces

• 1、 -. "COMPOSITIONS AND METHODS FOR INHIBITING SPHINGOSINE KINASE". Page/Page column 35. . Retrieved 2009/12/27.
• 2、 -. "Cyano-substituted biphenyl compounds and liquid crystalline dielectrics containing the same". . . Retrieved 2008/06/13.