2,2-Dimethylhexanoyl chloride

Base Information

• Chemical Name: 2,2-Dimethylhexanoyl chloride
• CAS No.: 17701-31-4
• Molecular Formula: C8H15ClO
• Molecular Weight: 162.66
• DSSTox Substance ID: DTXSID20563662
• Nikkaji Number: J388.256J
• Mol file: 17701-31-4.mol

Synonyms:2,2-Dimethylhexanoyl chloride;17701-31-4;SCHEMBL1410419;DTXSID20563662;LXRVHVZBSDSSNG-UHFFFAOYSA-N

Chemical Property of 2,2-Dimethylhexanoyl chloride

Chemical Property:

• PSA: 17.07000
• LogP: 2.96820
• XLogP3: 3.6
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 1
• Rotatable Bond Count: 4
• Exact Mass: 162.0811428
• Heavy Atom Count: 10
• Complexity: 118

Purity/Quality:

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CCCCC(C)(C)C(=O)Cl

Technology Process of 2,2-Dimethylhexanoyl chloride

There total 5 articles about 2,2-Dimethylhexanoyl chloride 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:

2,2-dimethylhexanoic acid (813-72-9) → 2,2-dimethylhexanoyl chloride (17701-31-4)

Guidance literature:

With thionyl chloride;

DOI:10.1021/ja01164a020 DOI:10.1021/ol0618858

Reference yield:

2,2-dimethyl-hexanoic acid methyl ester (813-69-4) → 2,2-dimethylhexanoyl chloride (17701-31-4)

Guidance literature:

With thionyl chloride;

Reference yield:

2,2-dimethylhexanenitrile (55897-65-9) → 2,2-dimethylhexanoyl chloride (17701-31-4)

Guidance literature:

Multi-step reaction with 3 steps

1: aqueous sulfuric acid

2: acetic acid; hydrogen chloride; butyl nitrite

3: thionyl chloride

With hydrogenchloride; thionyl chloride; n-Butyl nitrite; sulfuric acid; acetic acid;

upstream raw materials:

2,2-dimethylhexanoic acid

2,2-dimethyl-hexanoic acid methyl ester

2,2-dimethylhexanenitrile

2,2-dimethyl-2-butyl acetamide

Refernces

• 1、 Zhou, Danni,Wang, Chunxia,Li, Mingliang,Long, Zheng,Lan, Jingbo. "Palladium-catalyzed 2-pyridylmethyl-directed β-C(sp3)–H activation and cyclization of aliphatic amides with gem-dibromoolefins: A rapid access to γ-lactams". supporting information. p. 191 - 193. Retrieved 2017/11/17.
• 2、 Zhao, Ren,Lu, Wenjun. "Palladium-Catalyzed β-Mesylation of Simple Amide via Primary sp3 C-H Activation". supporting information. p. 1768 - 1771. Retrieved 2017/04/11.