3-Ethylpentanoic acid

Base Information

• Chemical Name: 3-Ethylpentanoic acid
• CAS No.: 58888-87-2
• Molecular Formula: C7H14 O2
• Molecular Weight: 130.187
• DSSTox Substance ID: DTXSID20207594
• Nikkaji Number: J958.191J
• Wikidata: Q83081521
• Mol file: 58888-87-2.mol

Synonyms:3-Ethylpentanoic acid;58888-87-2;Pentanoic acid, 3-ethyl-;3-ethyl-pentanoic acid;BRN 1747327;3-ethylvaleric acid;3-Ethylpentanoicacid;3-ethyl pentanoic acid;SCHEMBL276400;DTXSID20207594;MFCD01709232;AKOS009220074;CCG-358798;AS-83066;LS-101839;CS-0230788;E84867;EN300-105612;F8880-1844;Z352782266

Chemical Property of 3-Ethylpentanoic acid

Chemical Property:

• Vapor Pressure: 0.0576mmHg at 25°C
• Refractive Index: 1.4078 (estimate)
• Boiling Point: 215.3°C at 760 mmHg
• PKA: 4.80±0.10(Predicted)
• Flash Point: 102.8°C
• PSA: 37.30000
• Density: 0.935g/cm³
• LogP: 1.89730
• XLogP3: 2.1
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 130.099379685
• Heavy Atom Count: 9
• Complexity: 84.9

Purity/Quality:

99% ^*data from raw suppliers

3-Ethylpentanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCC(CC)CC(=O)O

Technology Process of 3-Ethylpentanoic acid

There total 13 articles about 3-Ethylpentanoic 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%

((Z)-1-Dimethylamino-3-ethyl-pent-1-enyl)-phosphonic acid diethyl ester (82670-80-2) → 3-ethylpentanoic acid (58888-87-2)

Guidance literature:

With hydrogenchloride; Heating;

Reference yield: 99.8%

2-ethyl-1-bromobutane (3814-34-4) → 3-ethylpentanoic acid (58888-87-2)

Guidance literature:

With carbon dioxide; nitrogen; In tetrahydrofuran; dichloromethane; magnesium;

Reference yield: 99.8%

carbon dioxide (124-38-9,18923-20-1) + 2-ethyl-1-bromobutane (3814-34-4) → 3-ethylpentanoic acid (58888-87-2)

Guidance literature:

2-ethyl-1-bromobutane; With magnesium; In tetrahydrofuran; Inert atmosphere; Reflux;

carbon dioxide; In tetrahydrofuran; at 20 ℃; for 18h;

With hydrogenchloride; water; In tetrahydrofuran; ethyl acetate;

DOI:10.1021/jm801252w

upstream raw materials:

3-ethyl-1-pentanol

3-chloro-1-pentene

sodium diethylmalonate

2-(2-methylbutyl) malonic acid

Downstream raw materials:

3-Ethyl-valeramid