2-Ethyl-2-methylpentanoic acid

Base Information

• Chemical Name: 2-Ethyl-2-methylpentanoic acid
• CAS No.: 5343-52-2
• Molecular Formula: C₈H₁₆O₂
• Molecular Weight: 144.214
• European Community (EC) Number: 226-284-8
• NSC Number: 466
• UNII: IFK7LO5002
• DSSTox Substance ID: DTXSID10881261
• Nikkaji Number: J217.907E
• Wikidata: Q27280709
• Metabolomics Workbench ID: 220
• Mol file: 5343-52-2.mol

Synonyms:2-Ethyl-2-methylpentanoic acid;5343-52-2;Pentanoic acid, 2-ethyl-2-methyl-;2-Ethyl-2-methylvaleric acid;2-ethyl-2-methyl valeric ccid;NSC 466;Valeric acid, 2-ethyl-2-methyl-;EINECS 226-284-8;2-ETHYL-2-METHYLPENTANOICACID;UNII-IFK7LO5002;IFK7LO5002;2-ethyl-2-methyl-pentanoic acid;NSC-466;138134-74-4;NSC466;2-methyl-2-ethylpentanoic acid;SCHEMBL163170;DTXSID10881261;CHEBI:179957;CS-D0402;LMFA01020151;MFCD01675509;AKOS012031920;(2RS)-2-Ethyl-2-methylpentanoic Acid;AS-60047;LS-161104;FT-0612240;EN300-194733;VALPROIC ACID IMPURITY K [EP IMPURITY];.ALPHA.-ETHYL-.ALPHA.-METHYLVALERIC ACID;.ALPHA.-METHYL-.ALPHA.-ETHYLVALERIC ACID;2-ETHYL-2-METHYLPENTANOIC ACID, (+/-)-;Q27280709;(2RS)-2-Ethyl-2-methylpentanoic acid, pharmaceutical impurity standard

Chemical Property of 2-Ethyl-2-methylpentanoic acid

Chemical Property:

• Boiling Point: 227.7°Cat760mmHg
• PKA: 4.85±0.40(Predicted)
• Flash Point: 102.5°C
• PSA: 37.30000
• Density: 0.928g/cm³
• LogP: 2.28740
• Storage Temp.: Sealed in dry,Room Temperature
• Solubility.: Chloroform (Slightly), Ethanol (Slightly), Methanol (Slightly)
• XLogP3: 2.4
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 120

Purity/Quality:

97% ^*data from raw suppliers

2-Ethyl-2-methylpentanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCC(C)(CC)C(=O)O
• Uses: 2-Ethyl-2-methylpentanoic Acid is a derivative of 2,5-Dimethyl-2-ethylhexanoic Acid (D461540), used in biological studies to evaluate environmental chemicals for estrogenicity.

Technology Process of 2-Ethyl-2-methylpentanoic acid

There total 25 articles about 2-Ethyl-2-methylpentanoic 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:

carbon dioxide (124-38-9,18923-20-1) → 2-methyl-2-ethylpentanoic acid (5343-52-2,72335-48-9)

Guidance literature:

With diethyl ether; under 2574.3 Torr;

DOI:10.1021/ja01173a520

Reference yield:

3-methyl-hexane (589-34-4) + carbon monoxide (201230-82-2) → 2,4-dimethylhexanoic acid (42329-90-8,42330-37-0,130248-45-2,70621-82-8) + 2-methyl-2-ethylpentanoic acid (5343-52-2,72335-48-9) + Valnoctic Acid (22414-77-3) + 2,3-dimethylhexanoic acid (41065-92-3)

Guidance literature:

With dipotassium peroxodisulfate; 2BF₄^(1-)*4B⁽³⁺⁾*4C₆H₁₂NO₃^(3-)*4Cu⁽²⁺⁾*4HO^(1-)*O^(2-); water; In acetonitrile; at 60 ℃; for 6h; under 15201 Torr;

DOI:10.1016/j.apcata.2011.05.009

Reference yield:

2-ethyl-2-methyl-valeric acid methyl ester (37974-23-5) → 2-methyl-2-ethylpentanoic acid (5343-52-2,72335-48-9)

Guidance literature:

With hydrogen iodide;

DOI:10.1021/ja01254a024

upstream raw materials:

formic acid

2,2-dimethylpentanol

2-ethyl-2-methyl-valeric acid methyl ester

1-Heptene

Downstream raw materials:

(+)-2-ethyl-2-methyl-valeric acid

C₂₅H₃₀N₂O