5,5-Dimethylhexanoic acid

Base Information

• Chemical Name: 5,5-Dimethylhexanoic acid
• CAS No.: 24499-80-7
• Molecular Formula: C8H16O2
• Molecular Weight: 144.214
• Hs Code.: 2915900090
• European Community (EC) Number: 246-289-9
• DSSTox Substance ID: DTXSID50179255
• Nikkaji Number: J287.269B
• Wikidata: Q83049757
• Mol file: 24499-80-7.mol

Synonyms:5,5-Dimethylhexanoic acid;24499-80-7;5,5-DIMETHYLHEXANOICACID;Hexanoic acid, 5,5-dimethyl-;EINECS 246-289-9;neo-octanoic acid;5,5-dimethylcaproic acid;5,5-dimethyl-hexanoic acid;SCHEMBL1572851;DTXSID50179255;VBHRLSQLJDHSCO-UHFFFAOYSA-N;MFCD00046557;AKOS010742237;BS-13304;FT-0746849;EN300-69439;Z819995404

Chemical Property of 5,5-Dimethylhexanoic acid

Chemical Property:

• Vapor Pressure: 0.0275mmHg at 25°C
• Refractive Index: 1.436
• Boiling Point: 227.7 °C at 760 mmHg
• Flash Point: 102.5 °C
• PSA: 37.30000
• Density: 0.928 g/cm³
• LogP: 2.28740
• XLogP3: 2.6
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 4
• Exact Mass: 144.115029749
• Heavy Atom Count: 10
• Complexity: 111

Purity/Quality:

98%Min ^*data from raw suppliers

5,5-dimethylhexanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)(C)CCCC(=O)O

Technology Process of 5,5-Dimethylhexanoic acid

There total 14 articles about 5,5-Dimethylhexanoic 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: 55.0%

bromobutyric acid (2623-87-2) + tert-butylmagnesium chloride (677-22-5) → 5,5-dimethylhexanoic acid (24499-80-7)

Guidance literature:

In tetrahydrofuran; at 0 ℃; for 18h; Inert atmosphere;

DOI:10.1002/chem.201503761

Reference yield: 36.0%

3,3-dimethylbutylmalonic acid (462114-20-1) → 5,5-dimethylhexanoic acid (24499-80-7)

Guidance literature:

at 150 ℃;

DOI:10.1021/jm020910m

Reference yield:

3,3-dimethylbutyrylaldehyde (2987-16-8) → 5,5-dimethylhexanoic acid (24499-80-7)

Guidance literature:

Multi-step reaction with 2 steps

1: chloroform

2: hydrogen / palladium 10% on activated carbon / tetrahydrofuran

With hydrogen; palladium 10% on activated carbon; In tetrahydrofuran; chloroform;

upstream raw materials:

1-bromo-4,4-dimethylpentane

potassium cyanide

5,5-dimethylhexanenitrile

diazomethane

Downstream raw materials:

5,5-dimethylhexan-1-ol

C₃₀H₄₄N₂O₄

C₃₈H₅₅NO₄Si

C₃₅H₅₀INO₄Si