2,2,4,4-Tetramethylpentanoic acid

Base Information

• Chemical Name: 2,2,4,4-Tetramethylpentanoic acid
• CAS No.: 3302-12-3
• Molecular Formula: C9H18 O2
• Molecular Weight: 158.241
• Hs Code.: 2915900090
• European Community (EC) Number: 881-763-4
• DSSTox Substance ID: DTXSID30186664
• Nikkaji Number: J598.287A
• Wikidata: Q53864639
• Mol file: 3302-12-3.mol

Synonyms:2,2,4,4-TETRAMETHYLPENTANOIC ACID;3302-12-3;2,2,4,4-TETRAMETHYLPENTANOICACID;Pentanoic acid, 2,2,4,4-tetramethyl-;SCHEMBL85014;DTXSID30186664;UDILKAAYNUPREE-UHFFFAOYSA-N;2,2,4,4-tetramethylvaleric acid;AKOS022635869;2,2,4,4-Tetramethylpentanoic acid #;AT29480;EN300-719537;Z1262511189

Chemical Property of 2,2,4,4-Tetramethylpentanoic acid

Chemical Property:

• Vapor Pressure: 0.0157mmHg at 25°C
• Boiling Point: 237°Cat760mmHg
• Flash Point: 104.5°C
• PSA: 37.30000
• Density: 0.92g/cm³
• LogP: 2.53340
• XLogP3: 2.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 3
• Exact Mass: 158.130679813
• Heavy Atom Count: 11
• Complexity: 151

Purity/Quality:

99% ^*data from raw suppliers

2,2,4,4-Tetramethylpentanoicacid ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 2,2,4,4-Tetramethylpentanoic acid

There total 2 articles about 2,2,4,4-Tetramethylpentanoic 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:

2,4,4-trimethyl-1-pentene (107-39-1) + carbon monoxide (201230-82-2) → 2,2,4,4-tetramethylpentanoic acid (3302-12-3) + Trimethylacetic acid (75-98-9)

Guidance literature:

2,4,4-trimethyl-1-pentene; carbon monoxide; With sulfuric acid; In water; at 23 - 27 ℃; for 7h; under 36003.6 - 39754 Torr; Autoclave;

With water; at 7 - 9 ℃; for 1h; Pressure; Temperature; Overall yield = 84.96 %;

Reference yield:

4,4,6,6-tetramethyl-heptan-2-one (859976-67-3) → 2,2,4,4-tetramethylpentanoic acid (3302-12-3) + acetic acid (64-19-7,77671-22-8)

Guidance literature:

With chromium(III) oxide; sulfuric acid;

Reference yield:

2,2,4,4-tetramethylpentanoic acid (3302-12-3) → 1-Dimethylamino-2.2.4.4-tetramethylpentan (32905-75-2)

Guidance literature:

Multi-step reaction with 3 steps

1: SOCl₂ / 3 h / Heating

2: diethyl ether

3: LiAlH₄ / diethyl ether

With lithium aluminium tetrahydride; thionyl chloride; In diethyl ether;

upstream raw materials:

4,4,6,6-tetramethyl-heptan-2-one

2,4,4-trimethyl-1-pentene

carbon monoxide

Downstream raw materials:

2,2,4,4-Tetramethyl-valeriansaeure-methylester

tert-Octylamine

2,2,4,4-Tetramethylpentansaeureamid

Trimethylacetic acid

Refernces