2-Hydroxyethyl isobutyrate

Base Information

• Chemical Name: 2-Hydroxyethyl isobutyrate
• CAS No.: 6942-58-1
• Molecular Formula: C6H12 O3
• Molecular Weight: 132.159
• Hs Code.: 2915900090
• European Community (EC) Number: 230-098-2
• NSC Number: 57270
• DSSTox Substance ID: DTXSID80219577
• Nikkaji Number: J265.978F
• Wikidata: Q83096525
• Mol file: 6942-58-1.mol

Synonyms:2-Hydroxyethyl isobutyrate;6942-58-1;2-hydroxyethyl 2-methylpropanoate;Propanoic acid,2-methyl-, 2-hydroxyethyl ester;EINECS 230-098-2;AI3-06116;2-hydroxyethyl2-methylpropanoate;ethylene glycol monoisobutyrate;SCHEMBL863285;2-hydroxyethyl 2-methylpropionate;DTXSID80219577;NSC57270;Isobutyric acid 2-hydroxyethyl ester;NSC 57270;NSC-57270;EN300-364583;F84611;Propanoic acid, 2-methyl-, 2-hydroxyethyl ester

Chemical Property of 2-Hydroxyethyl isobutyrate

Chemical Property:

• Vapor Pressure: 0.0456mmHg at 25°C
• Boiling Point: 209.8°C at 760 mmHg
• PKA: 13.84±0.10(Predicted)
• Flash Point: 84.5°C
• PSA: 46.53000
• Density: 1.024g/cm³
• LogP: 0.17790
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 132.078644241
• Heavy Atom Count: 9
• Complexity: 88.3

Purity/Quality:

99% ^*data from raw suppliers

2-Hydroxyethyl2-Methylpropanoate ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

• Canonical SMILES: CC(C)C(=O)OCCO

Technology Process of 2-Hydroxyethyl isobutyrate

There total 15 articles about 2-Hydroxyethyl 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: 100.0%

2-isopropyl-1,3-dioxolane (822-83-3) → 2-hydroxyethyl isobutyrate (6942-58-1)

Guidance literature:

With 4-phenyl-2,2,5,5-tetramethyl-3-imidazolin-1-yloxy-3-oxide; 15-crown-5; potassium chlorochromate; In acetonitrile; at 60 ℃; for 7h;

DOI:10.1023/A:1015533921604

Reference yield: 90.0%

2-methyl-2-propenoic acid 2-hydroxyethyl ester (868-77-9,141668-69-1,25736-86-1,82601-55-6,25249-16-5) → 2-hydroxyethyl isobutyrate (6942-58-1)

Guidance literature:

With oxygen; 5-ethyl-10-methyl-2,4-dioxo-2,3,4,10-tetrahydrobenzo[g]pteridin-5-ium perchlorate; hydrazine hydrate; In acetonitrile; at 50 ℃; for 5h; under 760 Torr;

DOI:10.1021/ja053976q

Reference yield: 78.0%

ethylene glycol (107-21-1) + isobutyric Acid (79-31-2) → 2-hydroxyethyl isobutyrate (6942-58-1)

Guidance literature:

With sulfuric acid; at 80 ℃; for 4h;

upstream raw materials:

2-(1-bromo-1-methyl-ethyl)-[1,3]dioxolane

oxirane

isobutyric Acid

2-isopropyl-1,3-dioxolane

Refernces

• 1、 Imayoshi, Ayumi,Yamanaka, Masahiro,Sato, Makoto,Yoshida, Keisuke,Furuta, Takumi,Ueda, Yoshihiro,Kawabata, Takeo. "Insights into the Molecular Recognition Process in Organocatalytic Chemoselective Monoacylation of 1,5-Pentanediol". supporting information. p. 1337 - 1344. Retrieved 2016/04/26.
• 2、 -. "Compositions, Synthesis, and Methods of Using Cycloalkylmethylamine Derivatives". Page/Page column 28. . Retrieved 2012/07/14.