4-Butoxybenzoic acid

Base Information

• Chemical Name: 4-Butoxybenzoic acid
• CAS No.: 1498-96-0
• Molecular Formula: C11H14 O3
• Molecular Weight: 194.23
• Hs Code.: 29189900
• European Community (EC) Number: 216-104-6
• NSC Number: 60247
• UNII: ZS36TKQ5W4
• DSSTox Substance ID: DTXSID50164388
• Nikkaji Number: J150.374J
• Wikidata: Q83033468
• ChEMBL ID: CHEMBL1461767
• Mol file: 1498-96-0.mol

Synonyms:4-Butoxybenzoic acid;1498-96-0;4-n-Butoxybenzoic acid;p-Butoxybenzoic acid;Benzoic acid, 4-butoxy-;4-Butoxy-benzoic acid;Benzoic acid, p-butoxy-;p-Butyloxybenzoic acid;4-Butyloxybenzoic acid;p-n-Butoxybenzoic acid;p-n-Butyloxybenzoic acid;ZS36TKQ5W4;EINECS 216-104-6;NSC-60247;AI3-12040;4-ButoxybenzoicAcid;4-N-BUTYLOXYBENZOIC ACID;4-butoxy benzoic acid;4-4-butoxybenzoic acid;p-n-Butoxy Benzoic Acid;para-n-butoxy benzoic acid;UNII-ZS36TKQ5W4;4-Butoxybenzoic acid, 98%;MLS000048769;SCHEMBL736876;CHEMBL1461767;P-(BUTYLOXY)BENZOIC ACID;4-(BUTYLOXY)BENZOIC ACID;DTXSID50164388;P-(N-BUTOXY)BENZOIC ACID;HMS2172J08;HMS3353H07;NSC60247;BBL036042;MFCD00002546;NSC 60247;STK016466;AKOS000113874;CS-W010655;SMR000061759;TS-00289;B0896;BB 0244136;FT-0646923;EN300-17033;F16197;W-108082;Z56862706;F3146-0011

Chemical Property of 4-Butoxybenzoic acid

Chemical Property:

• Appearance/Colour: BEIGE TO LIGHT BROWN CRYSTALLINE POWDER
• Vapor Pressure: 0.000145mmHg at 25°C
• Melting Point: 147-150 °C(lit.)
• Refractive Index: 1.5360 (estimate)
• Boiling Point: 319 °C at 760 mmHg
• PKA: 4.48±0.10(Predicted)
• Flash Point: 121.9 °C
• PSA: 46.53000
• Density: 1.106 g/cm³
• LogP: 2.56370
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Soluble), DMSO (Slightly), Methanol (Slightly)
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 194.094294304
• Heavy Atom Count: 14
• Complexity: 171

Purity/Quality:

98%,99%, ^*data from raw suppliers

4-n-ButoxybenzoicAcid ^*data from reagent suppliers

Safty Information:

• Hazard Codes: Xi
• Safety Statements: 24/25

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCOC1=CC=C(C=C1)C(=O)O
• Uses: Intermediates of Liquid Crystals

Technology Process of 4-Butoxybenzoic acid

There total 29 articles about 4-Butoxybenzoic 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: 98.0%

4-butoxybenzonitrile (5203-14-5) → 4-butoxybenzoic acid (1498-96-0)

Guidance literature:

With sodium hydroxide; In ethanol; at 100 ℃; for 17h;

DOI:10.1002/open.201402006

Reference yield: 96.0%

methyl 4-butyloxybenzoate (4906-25-6) → 4-butoxybenzoic acid (1498-96-0)

Guidance literature:

With sodium hydroxide; In water; for 2h; Reflux;

DOI:10.1021/acs.jmedchem.7b01484

Reference yield: 94.0%

ethyl 4-butoxybenzoate (5365-43-5) → 4-butoxybenzoic acid (1498-96-0)

Guidance literature:

ethyl 4-butoxybenzoate; With sodium hydroxide; In ethanol; at 20 ℃; for 3h;

With hydrogenchloride; water; In ethanol; pH=1;

DOI:10.1016/j.bmcl.2009.11.080

upstream raw materials:

methyl 4-butyloxybenzoate

ethyl 4-butoxybenzoate

1-iodo-butane

methyl 4-hydroxylbenzoate

Downstream raw materials:

4-formylphenyl 4-butyloxybenzoate

Hexakis(4-n-butoxy-benzoyloxymethyl)benzen

4-Butoxy-benzoic acid 4-heptyloxy-phenyl ester

4-(hexyloxy)phenyl 4-butoxybenzoate

Refernces

• 1、 Bradfield,Jones. "-". . p. 2660. Retrieved 1929.
• 2、 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.
• 3、 Shah, Priyanka,Soni, Rina,Soman, Shubhangi S. "Synthesis and mesomorphic properties of bis ester derivatives of coumarin containing chalcone linkage". . . Retrieved 2021/05/04.