2-Ethyl-2-methylheptanoic acid

Base Information

• Chemical Name: 2-Ethyl-2-methylheptanoic acid
• CAS No.: 31080-38-3
• Molecular Formula: C10H20 O2
• Molecular Weight: 172.268
• DSSTox Substance ID: DTXSID70564200,DTXSID40866147
• Nikkaji Number: J1.319.301K
• Mol file: 31080-38-3.mol

Synonyms:2-ETHYL-2-METHYLHEPTANOIC ACID;31080-38-3;Heptanoic acid, 2-ethyl-2-methyl-;CERAPP_40514;SCHEMBL1397979;DTXSID40866147;DTXSID70564200;KTCIQOVSDDBEIG-UHFFFAOYSA-N;2-methyl 2-ethyl 1-heptanoic acid;MFCD02258634;AKOS012033549;AT41190;CS-0235484;EN300-157378;Z995182188

Chemical Property of 2-Ethyl-2-methylheptanoic acid

Chemical Property:

• Boiling Point: 131-135 °C(Press: 21 Torr)
• PKA: 4.86±0.45(Predicted)
• PSA: 37.30000
• Density: 0.914±0.06 g/cm3(Predicted)
• LogP: 3.06760
• XLogP3: 3.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 172.146329876
• Heavy Atom Count: 12
• Complexity: 143

Purity/Quality:

99%min ^*data from raw suppliers

2-ethyl-2-methylheptanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCC(C)(CC)C(=O)O

Technology Process of 2-Ethyl-2-methylheptanoic acid

There total 2 articles about 2-Ethyl-2-methylheptanoic 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:

non-1-ene (124-11-8) + carbon monoxide (201230-82-2) → 2-methyl-2-ethyl heptanoic acid (31080-38-3) + dimethyloctanoic acid (29662-90-6) + nonane-3-carboxylic acid (25234-25-7) + 2-methyl-2-propylhexanoic acid (31080-37-2)

Guidance literature:

With copper(I) oxide; (BF₃*H₂O)(BF₃*H₃PO₄); at 30 ℃; for 4h; under 760 Torr; Product distribution; other catalyst;

DOI:10.1007/BF00952388

Reference yield:

non-1-ene (124-11-8) + carbon monoxide (201230-82-2) → 2-methyl-2-ethyl heptanoic acid (31080-38-3) + dimethyloctanoic acid (29662-90-6) + 2-methyl-2-propylhexanoic acid (31080-37-2)

Guidance literature:

Multistep reaction; (i) BF₃*H₂SO₄, (ii) H₂O;

Reference yield: 93.0%

2-methyl-2-ethyl heptanoic acid (31080-38-3) → versatic acid chloride (60545-30-4)

Guidance literature:

With thionyl chloride; In dichloromethane; Inert atmosphere; Reflux;

upstream raw materials:

non-1-ene

carbon monoxide

Downstream raw materials:

versatic acid chloride

Refernces