2-Ethylheptanoic acid

Base Information

• Chemical Name: 2-Ethylheptanoic acid
• CAS No.: 3274-29-1
• Molecular Formula: C9H18O2
• Molecular Weight: 158.241
• Hs Code.: 2915900090
• European Community (EC) Number: 221-902-2
• DSSTox Substance ID: DTXSID40880929
• Nikkaji Number: J100.889G
• Metabolomics Workbench ID: 44333
• Mol file: 3274-29-1.mol

Synonyms:2-ETHYLHEPTANOIC ACID;3274-29-1;Heptanoic acid, 2-ethyl-;xi-2-Ethylheptanoic acid;EINECS 221-902-2;MFCD02258626;2-ETHYLHEPTANOICACID;3-Octanecarboxylic acid;octane-3-carboxylic acid;SCHEMBL29946;DTXSID40880929;CHEBI:179877;STL280352;AKOS010363958;CS-0232103;EN300-126300;Z756391304

Chemical Property of 2-Ethylheptanoic acid

Chemical Property:

• Vapor Pressure: 0.0057mmHg at 25°C
• Refractive Index: 1.439
• Boiling Point: 253.4 °C at 760 mmHg
• PKA: 4.82±0.25(Predicted)
• Flash Point: 129.7 °C
• PSA: 37.30000
• Density: 0.919 g/cm³
• LogP: 2.67750
• Storage Temp.: Refrigerator
• Solubility.: Chloroform (Sparingly)
• XLogP3: 3.2
• 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-EthylheptanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(CC)C(=O)O
• Uses: 2-Ethylheptanoic Acid is used in the preparation of prostaglandin which is for for promoting bone growth

Technology Process of 2-Ethylheptanoic acid

There total 19 articles about 2-Ethylheptanoic 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: 100.0%

(E)-3-ethylidene-6-vinyltetrahydro-2H-pyran-2-one (74888-93-0) → 2-ethylheptanoic acid (3274-29-1)

Guidance literature:

(E)-3-ethylidene-6-vinyltetrahydro-2H-pyran-2-one; With hydrogen; triphenylphosphinetrisulfonate sodium salt; rhodium; at 110 ℃; under 7500.75 Torr;

With hydrogen; palladium on activated charcoal; In methanol; at 60 ℃; under 7500.75 Torr; Further stages.;

DOI:10.1002/1615-4169(200207)344:5<525::AID-ADSC525>3.0.CO;2-U

Reference yield: 89.0%

3,6-diethyltetrahydro-2H-pyran-2-one (16429-10-0) → 2-ethylheptanoic acid (3274-29-1)

Guidance literature:

With Pd/SiO₂/Al₂O₃; hydrogen; at 270 ℃; under 22502.3 Torr; Inert atmosphere;

Reference yield: 54.0%

2-ethylheptanol (817-60-7) → 2-ethylheptanal (27649-40-7) + 2-ethylheptanoic acid (3274-29-1)

Guidance literature:

With 2,2,6,6-tetramethyl-piperidine-N-oxyl; oxone; potassium bromide; methyltrioxorhenium(VII); In acetonitrile; at 0 ℃; for 4h;

upstream raw materials:

ethyl-pentyl-malonic acid diethyl ester

oct-1-ene

carbon monoxide

(E)-3-ethylidene-6-vinyltetrahydro-2H-pyran-2-one

Downstream raw materials:

2-ethylheptanol

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、 -. "PROCESS FOR THE DIRECT CONVERSION OF ALKENES TO CARBOXYLIC ACIDS". Paragraph 0029-0032. . Retrieved 2019/07/10.