2,2-Dimethyldecanoic acid

Base Information

• Chemical Name: 2,2-Dimethyldecanoic acid
• CAS No.: 5343-54-4
• Molecular Formula: C₁₂H₂₄O₂
• Molecular Weight: 200.321
• Hs Code.: 2915900090
• NSC Number: 468
• DSSTox Substance ID: DTXSID50277028
• Wikidata: Q82007892
• Mol file: 5343-54-4.mol

Synonyms:2,2-DIMETHYLDECANOIC ACID;5343-54-4;2,2-dimethyl-decanoic acid;NSC468;SCHEMBL607570;2,2-DIMETHYLDECANOICACID;DTXSID50277028;NSC 468;NSC-468;AKOS012031527

Chemical Property of 2,2-Dimethyldecanoic acid

Chemical Property:

• Vapor Pressure: 0.000252mmHg at 25°C
• Refractive Index: 1.4235 (estimate)
• Boiling Point: 301.1°Cat760mmHg
• PKA: 4.86±0.45(Predicted)
• Flash Point: 137.3°C
• PSA: 37.30000
• Density: 0.905g/cm³
• LogP: 3.84780
• XLogP3: 4.8
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 8
• Exact Mass: 200.177630004
• Heavy Atom Count: 14
• Complexity: 162

Purity/Quality:

99% ^*data from raw suppliers

2,2-DIMETHYLDECANOIC ACID 95.00% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCCCCCC(C)(C)C(=O)O

Technology Process of 2,2-Dimethyldecanoic acid

There total 7 articles about 2,2-Dimethyldecanoic 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: 70.0%

1-bromo-octane (111-83-1) + isobutyric Acid (79-31-2) → 2,2-dimethyl decanoic acid (5343-54-4)

Guidance literature:

DOI:10.1021/ja00536a058

Reference yield: 69.0%

methyl bromide (74-83-9) + 2-methyl decanoic acid (24323-23-7) → 2,2-dimethyl decanoic acid (5343-54-4)

Guidance literature:

2-methyl decanoic acid; With n-butyllithium; diisopropylamine; In tetrahydrofuran; at -75 - 50 ℃; for 1h;

methyl bromide; In tetrahydrofuran; at -75 - 20 ℃;

DOI:10.1002/anie.201609468

Reference yield:

isobutyric acid-(1,1-diethyl-propyl ester) (108753-59-9) → 2,2-dimethyl decanoic acid (5343-54-4)

Guidance literature:

With diethyl ether; ammonia; potassium amide; und anschliessend mit Octylbromid in Aether und Erhitzen des Reaktionsprodukts mit wss.Salzsaeure und Dioxan;

DOI:10.1021/ja01596a076

upstream raw materials:

isobutyric acid-(1,1-diethyl-propyl ester)

2,2-dimethyl-decanoic acid amide

2,2-dimethyldecanenitrile

1-bromo-octane

Downstream raw materials:

4,4-dimethyl-2-[2-methyldecan-2-yl]-4,5-dihydrooxazole

2,2-Dimethyl-decanoic acid (2,4,6-trimethoxy-phenyl)-amide

Refernces

• 1、 Zhu, Dianhu,Shao, Xinxin,Hong, Xin,Lu, Long,Shen, Qilong. "PhSO2SCF2H: A Shelf-Stable, Easily Scalable Reagent for Radical Difluoromethylthiolation". supporting information. p. 15807 - 15811. Retrieved 2016/12/16.
• 2、 Kowalski, Conrad J.,O'Dowd, M. Lynn,Burke, M. Carmel,Fields, Kevin W.. "α-Keto Dianions. New Reactive Intermediates". . p. 5411 - 5412. Retrieved 2007/10/02.