Isobutyl 4-oxovalerate

Base Information

• Chemical Name: Isobutyl 4-oxovalerate
• CAS No.: 3757-32-2
• Molecular Formula: C9H16O3
• Molecular Weight: 172.224
• Hs Code.: 2918300090
• European Community (EC) Number: 223-162-6
• NSC Number: 40954
• UNII: G4EQ2999ZG
• DSSTox Substance ID: DTXSID20191005
• Nikkaji Number: J43.386A
• Wikidata: Q63395569
• Mol file: 3757-32-2.mol

Synonyms:Isobutyl 4-oxovalerate;iso-Butyl levulinate;3757-32-2;2-methylpropyl 4-oxopentanoate;isobutyl levulinate;Pentanoic acid, 4-oxo-, 2-methylpropyl ester;AI3-31915;G4EQ2999ZG;EINECS 223-162-6;NSC-40954;Isobutyl 4-oxopentanoate;NSC40954;Isobutyl 4-oxopentanoate #;UNII-G4EQ2999ZG;Levulinic acid, isobutyl ester;SCHEMBL1533356;DTXSID20191005;4-oxo-pentanoic acid isobutyl ester;NSC 40954;AKOS037645121;4-Oxopentanoic acid 2-methylpropyl ester;AS-57274;D93295;Q63395569

Chemical Property of Isobutyl 4-oxovalerate

Chemical Property:

• Vapor Pressure: 0.0539mmHg at 25°C
• Refractive Index: 1.4249 (estimate)
• Boiling Point: 234.1°Cat760mmHg
• Flash Point: 94.5°C
• PSA: 43.37000
• Density: 0.967g/cm³
• LogP: 1.55480
• XLogP3: 1
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 6
• Exact Mass: 172.109944368
• Heavy Atom Count: 12
• Complexity: 161

Purity/Quality:

99% ^*data from raw suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Isobutyl 4-oxovalerate

There total 7 articles about Isobutyl 4-oxovalerate 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: 92.4%

(2-furyl)methyl alcohol (98-00-0,25212-86-6,93793-62-5) + 2-methyl-propan-1-ol (78-83-1) → 4-Oxopentansaeure-isobutylester (3757-32-2)

Guidance literature:

at 110 ℃; for 2h; Autoclave; Ionic liquid;

DOI:10.1039/c3gc41693c

Reference yield: 92.0%

2-methyl-propan-1-ol (78-83-1) + levulinic acid (123-76-2) → 4-Oxopentansaeure-isobutylester (3757-32-2)

Guidance literature:

With 1-methylimidazole hydrogen sulfate; at 90 ℃; for 1.5h;

DOI:10.1016/j.molliq.2019.02.053

Reference yield: 45.0%

2-methyl-propan-1-ol (78-83-1) + cellulose (9004-34-6) → 4-Oxopentansaeure-isobutylester (3757-32-2)

Guidance literature:

With sulfuric acid; at 0 - 200 ℃; Reagent/catalyst; Autoclave;

DOI:10.1039/c5nj02493e

upstream raw materials:

(2-furyl)methyl alcohol

2-methyl-propan-1-ol

levulinic acid

cellulose

Refernces

• 1、 Da Silva, Márcio José,Chaves, Diego Morais,Teixeira, Milena Galdino,Oliveira Bruziquesi, Carlos Giovani. "Esterification of levulinic acid over Sn(II) exchanged Keggin heteropolyacid salts: An efficient route to obtain bioaditives". . . Retrieved 2021/03/04.
• 2、 Liu, Xiao-Fang,Li, Hu,Zhang, Heng,Pan, Hu,Huang, Shan,Yang, Kai-Li,Yang, Song. "Efficient conversion of furfuryl alcohol to ethyl levulinate with sulfonic acid-functionalized MIL-101(Cr)". . p. 90232 - 90238. Retrieved 2016/10/09.