4-Propylbenzoic acid

Base Information

• Chemical Name: 4-Propylbenzoic acid
• CAS No.: 2438-05-3
• Molecular Formula: C10H12O2
• Molecular Weight: 164.204
• Hs Code.: 29163990
• NSC Number: 168993
• UNII: 3P1V85E45O
• DSSTox Substance ID: DTXSID5046564
• Nikkaji Number: J134.401C
• Wikidata: Q27257838
• ChEMBL ID: CHEMBL116159
• Mol file: 2438-05-3.mol

Synonyms:4-Propylbenzoic acid;2438-05-3;4-n-Propylbenzoic acid;4-Propyl-benzoic acid;P-PROPYLBENZOIC ACID;p-n-Propyl benzoic acid;MFCD00013996;DTXSID5046564;3P1V85E45O;NSC-168993;NCGC00166226-01;Benzoic acid, 4-propyl-;p-Propyl benzoic acid;8ZU;4-propylbenzoic-acid;NSC168993;4-propyl benzoic acid;p-n-propylbenzoic acid;parapropyl benzoic acid;4-Propylbenzoic acid #;4-n-propyl benzoic acid;SCHEMBL44017;4-Propylbenzoic acid, 97%;UNII-3P1V85E45O;CHEMBL116159;DTXCID3026564;CHEBI:167819;Tox21_112358;AC7845;AKOS000153018;NSC 168993;SB67057;NCGC00166226-02;AC-18362;AS-10796;SY039321;CAS-2438-05-3;CS-0076861;FT-0619438;P0945;EN300-54920;SR-01000944760;2-AMINO-5-(4-FLUOROPHENYL)-134-THIADI&;J-015477;J-515971;SR-01000944760-1;Q27257838;F0001-0829;Z285150282

Chemical Property of 4-Propylbenzoic acid

Chemical Property:

• Appearance/Colour: white to yellow needles or crystalline powder
• Vapor Pressure: 0.00134mmHg at 25°C
• Melting Point: 142-144 °C(lit.)
• Refractive Index: 1.5198 (estimate)
• Boiling Point: 285.1 °C at 760 mmHg
• PKA: 4.37±0.10(Predicted)
• Flash Point: 133.4 °C
• PSA: 37.30000
• Density: 1.085 g/cm³
• LogP: 2.33730
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: very faint turbidity in Methanol
• XLogP3: 3.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 164.083729621
• Heavy Atom Count: 12
• Complexity: 146

Purity/Quality:

99% ^*data from raw suppliers

4-Propylbenzoic Acid ^*data from reagent suppliers

Safty Information:

• Pictogram(s): Xn, Xi
• Hazard Codes: Xi,Xn
• Statements: 36/37/38-22
• Safety Statements: 26-37/39

MSDS Files:

SDS file from LookChem

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCC1=CC=C(C=C1)C(=O)O
• Uses: 4-Propylbenzoic acid was used in the preparation of [2,7-dimethoxy-8-(4-propylbenzoyl)naphthalen-1-yl](4-propylphenyl)-methanone.

Technology Process of 4-Propylbenzoic acid

There total 18 articles about 4-Propylbenzoic 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: 93.0%

p-(methoxycarbonyl)-n-propylbenzene (81631-63-2) → 4-n-propylbenzoic acid (2438-05-3)

Guidance literature:

With methanesulfonic acid; 1-methylimidazolium hydrobromide; at 120 ℃; for 2h;

DOI:10.14233/ajchem.2013.14947

Reference yield: 80.0%

carbon dioxide (124-38-9,18923-20-1) + 4-propylphenylboric acid (134150-01-9) → 4-n-propylbenzoic acid (2438-05-3)

Guidance literature:

With chloro[1,3-bis(2,6-di-i-propylphenyl)imidazol-2-ylidene]copper(I); potassium methanolate; In tetrahydrofuran; at 70 ℃; for 24h; Schlenk technique; Sealed tube;

Reference yield:

sodium metabisulfite + 1-(4-propylphenyl)ethan-1-one (2932-65-2) → 4-n-propylbenzoic acid (2438-05-3)

Guidance literature:

With sodium hydroxide; bromine; In 1,4-dioxane; water;

upstream raw materials:

oxalyl dichloride

phenylpropane

1-(4-propylphenyl)ethan-1-one

4-oxo-4-(4-propyl-phenyl)-butyric acid

Downstream raw materials:

4-propylbenzoyl chloride

ethyl 4-n-propylbenzoate

3-nitro-4-propyl-benzoic acid

4-((E)-1-Ethyl-4-methoxy-but-3-enyl)-benzoic acid