2,2-Dimethyloctanoic acid

Base Information

• Chemical Name: 2,2-Dimethyloctanoic acid
• CAS No.: 29662-90-6
• Deprecated CAS: 757-18-6
• Molecular Formula: C10H20O2
• Molecular Weight: 172.268
• Hs Code.: 2915900090
• UNII: 5RV14V52PN
• DSSTox Substance ID: DTXSID0058356
• Nikkaji Number: J283.209G
• Wikidata: Q27262786
• Mol file: 29662-90-6.mol

Synonyms:2,2-Dimethyloctanoic acid;29662-90-6;Octanoic acid, 2,2-dimethyl-;2,2-dimethyl octanoic acid;UNII-5RV14V52PN;5RV14V52PN;2,2-Dimethyloctanoicacid;2,2-Dimethyloctanoic acid #;SCHEMBL284791;DTXSID0058356;AKOS012034274;CS-0222085;.ALPHA.,.ALPHA.-DIMETHYLOCTANOIC ACID;EN300-110267;Q27262786

Chemical Property of 2,2-Dimethyloctanoic acid

Chemical Property:

• Vapor Pressure: 0.00263mmHg at 25°C
• Refractive Index: 1.442
• Boiling Point: 265.569 °C at 760 mmHg
• PKA: 4.86±0.45(Predicted)
• Flash Point: 121.281 °C
• PSA: 37.30000
• Density: 0.915 g/cm³
• LogP: 3.06760
• XLogP3: 3.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 6
• Exact Mass: 172.146329876
• Heavy Atom Count: 12
• Complexity: 139

Purity/Quality:

99%, ^*data from raw suppliers

2,2-DimethyloctanoicAcid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,2-Dimethyloctanoic acid

There total 13 articles about 2,2-Dimethyloctanoic 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: 63.4%

1-Iodohexane (638-45-9) + isobutyric Acid (79-31-2) → dimethyloctanoic acid (29662-90-6)

Guidance literature:

isobutyric Acid; With hydrogenchloride; lithium diisopropyl amide; In ethanol; at 0 ℃; for 0.25h; Inert atmosphere;

1-Iodohexane; at 0 - 20 ℃; for 2h;

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:

2,2-dimethyl-3-octenoic acid → dimethyloctanoic acid (29662-90-6)

Guidance literature:

With N₂; palladium; In ethanol;

upstream raw materials:

2,2-dimethyloctanamide

non-1-ene

carbon monoxide

1-hexene

Downstream raw materials:

2,2-dimethyloctanoic acid chloride

2,2-dimethyl-octanoic acid anilide

Refernces

• 1、 -. "METHOD OF IMPROVING COGNITION AND SOCIAL BEHAVIOR IN HUMANS HAVING DEFICITS THEREIN DUE TO NEURODEGENERATIVE DISORDERS AND COMPOUNDS AND COMPOSITIONS THEREFOR". Paragraph 0174. . Retrieved 2016/08/03.
• 2、 Wang, Youliang,Zheng, Zhitong,Zhang, Liming. "Intramolecular insertions into unactivated C(sp3)-H bonds by oxidatively generated β-diketone-α-gold carbenes: Synthesis of cyclopentanones". supporting information. p. 5316 - 5319. Retrieved 2015/05/13.