2,4,4-Trimethylhexanedioic acid

Base Information

• Chemical Name: 2,4,4-Trimethylhexanedioic acid
• CAS No.: 3937-59-5
• Molecular Formula: C9H16O4
• Molecular Weight: 188.224
• Hs Code.: 2917190090
• UNII: 5Y446287YW
• DSSTox Substance ID: DTXSID10883922
• Nikkaji Number: J421.699G
• Wikidata: Q27263030
• Mol file: 3937-59-5.mol

Synonyms:2,4,4-Trimethylhexanedioic acid;2,4,4-Trimethyladipic acid;Hexanedioic acid, 2,4,4-trimethyl-;3937-59-5;UNII-5Y446287YW;5Y446287YW;UNII-AK8Q66OEFL;SCHEMBL19861;2,4,4-trimethyl adipic acid;DTXSID10883922;2,4,4-TRIMETHYLADIPIC ACID, (+/-)-;Q27263030

Chemical Property of 2,4,4-Trimethylhexanedioic acid

Chemical Property:

• Melting Point: 72-74℃
• Boiling Point: 339.7°Cat760mmHg
• PKA: 4.70±0.23(Predicted)
• Flash Point: 173.4°C
• PSA: 74.60000
• Density: 1.128g/cm³
• LogP: 1.59810
• XLogP3: 1.3
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 5
• Exact Mass: 188.10485899
• Heavy Atom Count: 13
• Complexity: 208

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

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

Technology Process of 2,4,4-Trimethylhexanedioic acid

There total 3 articles about 2,4,4-Trimethylhexanedioic 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:

dihydroisophorone (873-94-9) → 2,2,4-trimethyl hexanedioic acid (3586-39-8) + 2,4,4-trimethyl-adipic acid (3937-59-5)

Guidance literature:

With nitric acid;

Reference yield:

3,3,5-trimethylcyclohexanol (116-02-9) → 2,2,4-trimethyl hexanedioic acid (3586-39-8) + 2,4,4-trimethyl-adipic acid (3937-59-5)

Guidance literature:

With nitric acid;

DOI:10.1039/jr9510001493

Reference yield:

dihydroisophorone (873-94-9) → 2,2,4-trimethyl hexanedioic acid (3586-39-8) + 2,4,4-trimethyl-adipic acid (3937-59-5)

Guidance literature:

DOI:10.1039/jr9510001493

upstream raw materials:

3,3,5-trimethylcyclohexanol

dihydroisophorone

Downstream raw materials:

trans-1,1,3,4-Tetramethyl-cyclopentan

cyclopentane, 1,1,3,4-tetramethyl-, cis-

2,4,4-trimethylcyclopentan-1-one

2,4,4-trimethyl-adipic acid-dianilide