3-Ethylhexanoic acid

Base Information

• Chemical Name: 3-Ethylhexanoic acid
• CAS No.: 41065-91-2
• Molecular Formula: C8H16 O2
• Molecular Weight: 144.214
• Hs Code.: 2915900090
• DSSTox Substance ID: DTXSID40961424
• Nikkaji Number: J641.453B
• Mol file: 41065-91-2.mol

Synonyms:3-ETHYLHEXANOIC ACID;41065-91-2;Hexanoic acid, 3-ethyl-;3-Ethylhexanoicacid;d-3-Propylpentanoic acid;SCHEMBL940383;DTXSID40961424;AKOS006272370;FT-0703248;F72553;EN300-1695755;8060BFA4-5E5D-464C-8ACD-A17316E2EBE1;Z1198149106

Chemical Property of 3-Ethylhexanoic acid

Chemical Property:

• Vapor Pressure: 0.0182mmHg at 25°C
• Refractive Index: 1.4128 (estimate)
• Boiling Point: 234.6°Cat760mmHg
• Flash Point: 116.6°C
• PSA: 37.30000
• Density: 0.926g/cm³
• LogP: 2.28740
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 5
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 99.4

Purity/Quality:

99%min ^*data from raw suppliers

3-ETHYLHEXANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(CC)CC(=O)O

Technology Process of 3-Ethylhexanoic acid

There total 2 articles about 3-Ethylhexanoic 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:

diethyl ether (60-29-7,927820-24-4) + allyl 2-ethylhexanoate (58105-49-0) + phenylmagnesium bromide → allylbenzene (300-57-2,57807-91-7) + 3-ethyl hexanoic acid (41065-91-2)

Guidance literature:

DOI:10.1021/ja01264a043

Reference yield:

3-bromohexane (3377-87-5) + diethyl malonate (105-53-3) → 3-ethyl hexanoic acid (41065-91-2)

Guidance literature:

With sodium ethanolate; Verseifen des Reaktionsprodukts mit KOH in siedendem 80prozentigem Aethanol und Erhitzen auf 190grad;

Reference yield:

ethanol (64-17-5) + 3-ethyl hexanoic acid (41065-91-2) → ethyl 2-ethylhexanoate (2983-37-1)

Guidance literature:

With sulfuric acid;

upstream raw materials:

3-bromohexane

diethyl malonate

diethyl ether

allyl 2-ethylhexanoate

Downstream raw materials:

ethyl 2-ethylhexanoate