8,8-Dimethyl-7-oxononanoic acid

Base Information

• Chemical Name: 8,8-Dimethyl-7-oxononanoic acid
• CAS No.: 84451-93-4
• Molecular Formula: C11H20O3
• Molecular Weight: 200.27
• DSSTox Substance ID: DTXSID00510513
• Wikidata: Q82368835
• Mol file: 84451-93-4.mol

Synonyms:8,8-DIMETHYL-7-OXONONANOIC ACID;84451-93-4;MFCD01320158;8,8-DIMETHYL-7-OXONONANOICACID;DTXSID00510513;AKOS016022493;MS-21289

Chemical Property of 8,8-Dimethyl-7-oxononanoic acid

Chemical Property:

• Vapor Pressure: 1.95E-05mmHg at 25°C
• Melting Point: 52 °C
• Boiling Point: 337.5°C at 760 mmHg
• PKA: 4.75±0.10(Predicted)
• Flash Point: 172.1°C
• PSA: 54.37000
• Density: 0.991g/cm³
• LogP: 2.63670
• XLogP3: 2
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 200.14124450
• Heavy Atom Count: 14
• Complexity: 201

Purity/Quality:

97% ^*data from raw suppliers

8,8-dimethyl-7-oxononanoicacid 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)C(=O)CCCCCC(=O)O

Technology Process of 8,8-Dimethyl-7-oxononanoic acid

There total 5 articles about 8,8-Dimethyl-7-oxononanoic 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: 99.0%

2-tert-butylcarbonylpimelic acid-1-methyl-7-tert-butyldiester (292859-12-2) → 8,8-dimethyl-7-oxo-pelargonic acid (84451-93-4)

Guidance literature:

With potassium hydroxide; water; In methanol; for 6h; Heating;

DOI:10.1021/ol006076h

Reference yield: 48.0%

pimeloyl chloride (142-79-0) + tert-butylmagnesium bromide (2259-30-5) → 2,2,10,10-tetramethyl-undecane-3,9-dione (54857-47-5) + 8,8-dimethyl-7-oxo-pelargonic acid (84451-93-4)

Guidance literature:

Yield given. Multistep reaction;

DOI:10.1016/S0040-4039(00)88650-5

Reference yield:

5-bromopentanoic acid (2067-33-6) → 8,8-dimethyl-7-oxo-pelargonic acid (84451-93-4)

Guidance literature:

Multi-step reaction with 3 steps

1.1: 98 percent / conc. sulfuric acid / 5 h / 20 °C

2.1: sodium hydride / dimethylformamide / 0.5 h / 20 °C

2.2: 78 percent / dimethylformamide / 65 h / 20 °C

3.1: 99 percent / potassium hydroxide; water / methanol / 6 h / Heating

With potassium hydroxide; sulfuric acid; water; sodium hydride; In methanol; N,N-dimethyl-formamide; 1.1: Addition / 2.1: Reduction / 2.2: Alkylation / 3.1: Decarboxylation;

DOI:10.1021/ol006076h

upstream raw materials:

pimeloyl chloride

tert-butylmagnesium bromide

2-tert-butylcarbonylpimelic acid-1-methyl-7-tert-butyldiester

5-bromopentanoic acid