3-Hydroxy-2,2-dimethylpropyl isobutyrate

Base Information

• Chemical Name: 3-Hydroxy-2,2-dimethylpropyl isobutyrate
• CAS No.: 5919-84-6
• Molecular Formula: C9H18 O3
• Molecular Weight: 174.24
• European Community (EC) Number: 227-643-1
• DSSTox Substance ID: DTXSID00863652
• Nikkaji Number: J223.881K
• Wikidata: Q82854466
• Mol file: 5919-84-6.mol

Synonyms:3-Hydroxy-2,2-dimethylpropyl isobutyrate;5919-84-6;3-hydroxy-2,2-dimethylpropyl 2-methylpropanoate;Neopentyl glycol monoisobutyrate;Propanoic acid, 2-methyl-, 3-hydroxy-2,2-dimethylpropyl ester;EINECS 227-643-1;AI3-28488;(3-hydroxy-2,2-dimethylpropyl) 2-methylpropanoate;SCHEMBL1636727;DTXSID00863652;F73888;2-Methylpropanoic acid 3-hydroxy-2,2-dimethylpropyl ester

Chemical Property of 3-Hydroxy-2,2-dimethylpropyl isobutyrate

Chemical Property:

• Vapor Pressure: 0.0892mmHg at 25°C
• Boiling Point: 198.7°C at 760 mmHg
• Flash Point: 65.4°C
• PSA: 46.53000
• Density: 0.976g/cm³
• LogP: 1.20410
• XLogP3: 1.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 174.125594432
• Heavy Atom Count: 12
• Complexity: 150

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of 3-Hydroxy-2,2-dimethylpropyl isobutyrate

There total 6 articles about 3-Hydroxy-2,2-dimethylpropyl isobutyrate 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: 86.0%

2,2-Dimethyl-1,3-propanediol (126-30-7) + isobutyryl chloride (79-30-1) → 2,2-dimethyl-3-hydroxypropyl 2-methylpropionate (5919-84-6)

Guidance literature:

With pyridine; dmap; In dichloromethane; at 0 - 20 ℃;

Reference yield: 86.0%

5,5-dimethyl-4-hydroxy-2-isopropyl-1,3-dioxane (406956-07-8,406956-13-6) → 2,2-dimethyl-3-hydroxypropyl 2-methylpropionate (5919-84-6)

Guidance literature:

With n-butyllithium; 2,2-Dimethyl-1,3-propanediol; In tetrahydrofuran; at 0 ℃; for 0.75h;

DOI:10.1021/op0100652

Reference yield: 0.64%

formaline + isobutyraldehyde (78-84-2) → 2,2-dimethyl-3-hydroxypropionaldehyde (597-31-9) + 2,2-dimethyl-3-hydroxy-propyl 2,2-dimethyl-3-hydroxypropionate (1115-20-4) + 2,2-dimethyl-3-hydroxypropyl 2-methylpropionate (5919-84-6) + 2,2-Dimethyl-1,3-propanediol (126-30-7)

Guidance literature:

With triethylamine; at 65 - 90 ℃; for 0.666667h; Nitrogen atmosphere;

upstream raw materials:

formaldehyd

isobutyraldehyde

2,2-Dimethyl-1,3-propanediol

isobutyryl chloride