2-Propylhexanoic acid

Base Information

• Chemical Name: 2-Propylhexanoic acid
• CAS No.: 3274-28-0
• Molecular Formula: C9H18 O2
• Molecular Weight: 158.241
• Hs Code.: 2915900090
• UNII: L5671E148V
• DSSTox Substance ID: DTXSID20875838
• Nikkaji Number: J362.525G
• Wikidata: Q27282729
• Mol file: 3274-28-0.mol

Synonyms:2-Propylhexanoic acid;3274-28-0;4-Octanecarboxylic acid;HEXANOIC ACID, 2-PROPYL-;Propylbutylacetic acid;2-Propyl-2-butylacetic acid;BRN 1754202;UNII-L5671E148V;L5671E148V;4-02-00-01030 (Beilstein Handbook Reference);2-Propylhexanoicacid;2-propylcaproic acid;l-2-Butylpentanoic acid;SCHEMBL542449;DTXSID20875838;MFCD01723297;AKOS010362972;2-PROPYLHEXANOIC ACID, (+/-)-;LS-75368;WS-02150;CS-0451064;FT-0674105;D86923;Q27282729

Chemical Property of 2-Propylhexanoic acid

Chemical Property:

• Vapor Pressure: 0.0057mmHg at 25°C
• Refractive Index: 1.4177 (estimate)
• Boiling Point: 253.4°Cat760mmHg
• PKA: 4.82±0.40(Predicted)
• Flash Point: 129.7°C
• PSA: 37.30000
• Density: 0.919g/cm³
• LogP: 2.67750
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Slightly), Ethyl Acetate (Slightly)
• XLogP3: 3
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 110

Purity/Quality:

99%, ^*data from raw suppliers

2-PropylhexanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(CCC)C(=O)O
• Uses: A metabolite of Valproic acid. A labelled metabolite of Valproic acid. An impurity found in valproic acid (V094750, S674500).

Technology Process of 2-Propylhexanoic acid

There total 17 articles about 2-Propylhexanoic 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: 96.0%

propylbutylmalonic acid (78466-62-3) → (+/-)-2-n-propylhexanoic acid (3274-28-0)

Guidance literature:

at 150 - 160 ℃; Inert atmosphere;

DOI:10.1007/s11696-017-0230-8

Reference yield: 28.0%

ethyl 2-propylhexanoate → (+/-)-2-n-propylhexanoic acid (3274-28-0)

Guidance literature:

With sodium hydroxide; In ethanol; water;

DOI:10.1039/c9cc09206d

Reference yield: 8.0%

octane (111-65-9) + carbon monoxide (201230-82-2) → 2-methyloctanoic acid (3004-93-1) + (+/-)-2-n-propylhexanoic acid (3274-28-0) + 2-ethylheptanoic acid (3274-29-1)

Guidance literature:

With dipotassium peroxodisulfate; [Cu((2,3-dihydroxybenzylidene)-2-hydroxybenzohydrazide(-2H))]₄*4EtOH; water; In acetonitrile; at 60 ℃; for 4h; under 15201 Torr; Reagent/catalyst; regioselective reaction; Autoclave;

DOI:10.1039/c3dt52453a

upstream raw materials:

peracetic acid

4-nonyne

oct-1-ene

carbon monoxide

Downstream raw materials:

2-propylhexanol

2-bromo-2-propyl-hexanoic acid

4-Octancarbonsaeure-methylester

2-n-Butyl-2-n-propylhexansaeure

Refernces

• 1、 Dühren, Ricarda,Kucmierczyk, Peter,Jackstell, Ralf,Franke, Robert,Beller, Matthias. "Ruthenium-catalysed hydroxycarbonylation of olefins". . p. 2026 - 2030. Retrieved 2021/04/09.
• 2、 Gaydou, Morgane,Moragas, Toni,Juliá-Hernández, Francisco,Martin, Ruben. "Site-Selective Catalytic Carboxylation of Unsaturated Hydrocarbons with CO2 and Water". supporting information. p. 12161 - 12164. Retrieved 2017/09/12.