4-Hexyloxybenzoic acid

Base Information

• Chemical Name: 4-Hexyloxybenzoic acid
• CAS No.: 1142-39-8
• Molecular Formula: C13H18O3
• Molecular Weight: 222.284
• Hs Code.: 29189900
• European Community (EC) Number: 214-534-9
• NSC Number: 28663
• UNII: P8J3U7WL78
• DSSTox Substance ID: DTXSID2061563
• Nikkaji Number: J26.908E
• Wikidata: Q72482382
• ChEMBL ID: CHEMBL1555953
• Mol file: 1142-39-8.mol

Synonyms:Benzoicacid, p-(hexyloxy)- (6CI,7CI,8CI);4-n-Hexyloxybenzoic acid;NSC 28663;p-(Hexyloxy)benzoic acid;p-(n-Hexoxy)benzoic acid;p-n-Hexyloxybenzoic acid;

Chemical Property of 4-Hexyloxybenzoic acid

Chemical Property:

• Appearance/Colour: white crystalline powder
• Vapor Pressure: 2E-05mmHg at 25°C
• Melting Point: 105-153 °C(lit.)
• Refractive Index: 1.4940 (estimate)
• Boiling Point: 347.6 °C at 760 mmHg
• PKA: 4.49±0.10(Predicted)
• Flash Point: 127.4 °C
• PSA: 46.53000
• Density: 1.066 g/cm³
• LogP: 3.34390
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: almost transparency in Methanol
• XLogP3: 3.9
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 222.125594432
• Heavy Atom Count: 16
• Complexity: 195

Purity/Quality:

99% ^*data from raw suppliers

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

Safty Information:

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

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCOC1=CC=C(C=C1)C(=O)O
• Uses: Intermediates of Liquid Crystals

Technology Process of 4-Hexyloxybenzoic acid

There total 32 articles about 4-Hexyloxybenzoic 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: 95.0%

4-(hexyloxy)benzaldehyde (5736-94-7) → para-hexyloxybenzoic acid (1142-39-8)

Guidance literature:

With 4H₃N*4H⁽¹⁺⁾*CuMo₆O₁₈(OH)6^(4-); water; oxygen; sodium carbonate; at 50 ℃; for 12h; under 760.051 Torr;

DOI:10.1002/cctc.201701599

Reference yield: 93.0%

4-hexyloxy-benzoic acid ethyl ester (154845-72-4) → para-hexyloxybenzoic acid (1142-39-8)

Guidance literature:

With water; potassium hydroxide; In ethanol; for 2h; Reflux;

DOI:10.1002/chem.200903210

Reference yield: 84.0%

carbon dioxide (124-38-9,18923-20-1) + C14H23OS(1+)*CF3O3S(1-) → para-hexyloxybenzoic acid (1142-39-8)

Guidance literature:

With 2.9-dimethyl-1,10-phenanthroline; neocuproine; zinc; In dimethyl sulfoxide; at 20 ℃; for 16h; under 760.051 Torr;

DOI:10.1021/acscatal.9b05141

upstream raw materials:

Ethyl 4-hydroxybenzoate

1-bromo-hexane

4-hexyloxy-benzoic acid ethyl ester

methyl 4-hydroxylbenzoate

Downstream raw materials:

4-hexyloxy-benzoic acid-[3-(2r,6c-dimethyl-piperidino)-propylester]; hydrochloride

4-(4-hexyloxyphenyl-carbonyloxy)benzoic acid

p-(p-hexyloxybenzoyloxy)benzoic acid chloride

N-[4-(hexyloxy)benzoyl]-L-norvaline methyl ester

Refernces

• 1、 Nandi, Rajib,Singh, Hemant Kumar,Singh, Sachin Kumar,Singh, Bachcha,Singh, Ranjan K.. "Mesomorphic, micro-Raman and DFT studies of new calamitic liquid crystals; Methyl 4-[4-(4-alkoxy benzoyloxy)benzylideneamino]benzoates". . p. 248 - 256. Retrieved 2014.
• 2、 Kre?, Katharina Christina,Bader, Korinna,Stumpe, Joachim,Eichhorn, S. Holger,Laschat, Sabine,Fischer, Thomas. "Rigidified merocyanine dyes with different aspect ratios: Dichroism and photostability". . p. 46 - 56. Retrieved 2015.
• 3、 Jadeja, Upendra.H.,Sharma, Vinay S.,Prajapat, Varsha,Shah, Akshara,Sharma, Anuj S.. "“Synthesis and Study of Azo based Liquid Crystals: Effect of the lateral bromo and terminal alkoxy side chain on Thermal, Mesomorphic and Optical properties”". . p. 46 - 64. Retrieved 2019.
• 4、 Lu, Huidan,Wang, Jianxiu,Song, Xiangzhi. "Supramolecular liquid crystals induced by intermolecular hydrogen bonding". . p. 93 - 102. Retrieved 2011.
• 5、 Kher, Seema N.,Prajapati,Makwana,Chandra, Raviprakash S.. "Dependence of mesomorphism on terminal polar group in novel azoester series". . p. 44 - 53. Retrieved 2019.
• 6、 Pandey, Ashwini,Singh, Bachcha. "Synthesis, characterization and mesomorphic properties of aromatic acid dimers". . p. 43 - 52. Retrieved 2012.
• 7、 Bhat S, Vanishree,Kumar, Sandeep,Raghunathan, V. A.. "Synthesis and mesomorphic characterization of some novel steroidal mesogens: A structure–property correlation". . . Retrieved 2021/08/25.
• 8、 Dwivedi, Durgesh J.,Thakor, Akshay,Desai, Vipul,Sharma, Vinay S.,Patel. "Synthesis, mesomorphic properties and biological evolution of calamitic-shaped chalcone-based LCs: effect of lateral and terminal group". . p. 16 - 32. Retrieved 2021/05/26.