4-Octylbenzoic acid

Base Information

• Chemical Name: 4-Octylbenzoic acid
• CAS No.: 3575-31-3
• Deprecated CAS: 1042740-24-8
• Molecular Formula: C15H22O2
• Molecular Weight: 234.338
• Hs Code.: 29163990
• European Community (EC) Number: 222-692-5
• NSC Number: 173066
• UNII: PWH5I1J38K
• DSSTox Substance ID: DTXSID4063088
• Nikkaji Number: J25.151H
• Wikidata: Q72497495
• ChEMBL ID: CHEMBL3273770
• Mol file: 3575-31-3.mol

Synonyms:4-Octylbenzoic acid;3575-31-3;4-n-Octylbenzoic acid;Benzoic acid, 4-octyl-;p-Octylbenzoic acid;Para-octylbenzoic acid;BENZOIC ACID, p-OCTYL-;EINECS 222-692-5;NSC 173066;BRN 1954607;PWH5I1J38K;NSC-173066;4-09-00-01962 (Beilstein Handbook Reference);4-n-OctylbenzoicAcid;p-n-Octyl benzoic acid;4-Octylbenzoicacid;p-octyl benzoic acid;p-n-octylbenzoic acid;Maybridge1_001984;4-octylbenzoic acid (en);UNII-PWH5I1J38K;4-Octylbenzoic acid, 99%;SCHEMBL503611;CHEMBL3273770;DTXSID4063088;HMS547C04;CCG-41619;MFCD00042649;NSC173066;AKOS004908305;AS-9143;CS-W010336;LS-38053;FT-0619330;O0137;D91814;EN300-1588378;A874522;SR-01000631680-1;Z1695772825;4-Octylbenzoic acid, puriss., liquid crystal, >=99.0% (T)

Chemical Property of 4-Octylbenzoic acid

Chemical Property:

• Appearance/Colour: white needles or powder
• Vapor Pressure: 8.31E-06mmHg at 25°C
• Melting Point: 97-98 °C(lit.)
• Refractive Index: 1.515
• Boiling Point: 359.876 °C at 760 mmHg
• PKA: 4.36±0.10(Predicted)
• Flash Point: 172.57 °C
• PSA: 37.30000
• Density: 1.002 g/cm³
• LogP: 4.28780
• Storage Temp.: Sealed in dry,Room Temperature
• Water Solubility.: Soluble in methanol, hot hexane, hot ethanol and 2-propanol and toluene. Insoluble in water.
• XLogP3: 6.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 234.161979940
• Heavy Atom Count: 17
• Complexity: 205

Purity/Quality:

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

4-Octylbenzoic 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

Total 1 MSDS from other Authors

Useful:

• Canonical SMILES: CCCCCCCCC1=CC=C(C=C1)C(=O)O
• Uses: 4-n-Octylbenzoic acid is used as a pharmaceutical intermediate.

Technology Process of 4-Octylbenzoic acid

There total 23 articles about 4-Octylbenzoic 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: 99.0%

4-octyl-benzoic acid methyl ester (54256-51-8) → 4-octylbenzoic acid (3575-31-3)

Guidance literature:

4-octyl-benzoic acid methyl ester; With water; sodium hydroxide; In ethanol; at 20 ℃;

With sulfuric acid; In ethanol; water; at 20 ℃; for 0.25h;

DOI:10.1016/j.bmc.2009.04.015

Reference yield: 72.0%

2H-pyran-2-one-5-carboxylic acid (500-05-0) + 1-Decene (872-05-9,17438-89-0,25189-70-2) → 4-octylbenzoic acid (3575-31-3)

Guidance literature:

With palladium 10% on activated carbon; In 1,3,5-trimethyl-benzene; at 200 ℃; regioselective reaction;

DOI:10.1039/c1gc15650k

Reference yield:

4-octylbenzaldehyde (49763-66-8) → 4-octylbenzoic acid (3575-31-3)

Guidance literature:

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

DOI:10.1021/jm00396a013

upstream raw materials:

oxalyl dichloride

Octylbenzene

4-octylbenzaldehyde

4-n-octylacetophenone

Downstream raw materials:

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

4-Octyl-N-[3-(1H-tetrazol-5-yl)-2,3-dihydro-benzo[1,4]dioxin-5-yl]-benzamide

p-n-octylbenzoyl chloride

trans-4-n-octyl-cyclohexanecarboxylic acid

Refernces

• 1、 -. "SELECTIVE INHIBITORS AND ALLOSTERIC ACTIVATORS OF SPHINGOSINE KINASE". Page/Page column 77. . Retrieved 2014/08/19.
• 2、 Baek, Dong Jae,MacRitchie, Neil,Anthony, Nahoum G.,MacKay, Simon P.,Pyne, Susan,Pyne, Nigel J.,Bittman, Robert. "Structure-Activity relationships and molecular modeling of sphingosine kinase inhibitors". . p. 9310 - 9327. Retrieved 2014/01/06.