Isopropyl 4-oxopentanoate

Base Information

• Chemical Name: Isopropyl 4-oxopentanoate
• CAS No.: 21884-26-4
• Molecular Formula: C8H14 O3
• Molecular Weight: 158.197
• Hs Code.: 2918300090
• European Community (EC) Number: 244-630-6
• NSC Number: 40953
• UNII: 8B7CLH9MLK
• DSSTox Substance ID: DTXSID50176284
• Nikkaji Number: J43.454J
• Wikidata: Q63409657
• Mol file: 21884-26-4.mol

Synonyms:Isopropyl 4-oxopentanoate;21884-26-4;propan-2-yl 4-oxopentanoate;Isopropyl 4-oxovalerate;isopropyl levulinate;Pentanoic acid, 4-oxo-, 1-methylethyl ester;2-Propyl Levulinate;iso-Propyl levulinate;8B7CLH9MLK;NSC-40953;NSC40953;Isopropyl4-oxopentanoate;UNII-8B7CLH9MLK;iso-Propyl 4-oxopentanoate;Isopropyl 4-oxopentanoate #;Levulinic acid isopropyl ester;SCHEMBL811107;DTXSID50176284;EINECS 244-630-6;4-oxo-pentanoic acid isopropyl ester;MFCD19347183;NSC 40953;LEVULINIC ACID, ISOPROPYL ESTER;AI3-31914;CS-0449980;Q63409657;propan-2-yl 4-oxopentanoate (Pentanoic acid, 4-oxo-,1-methylethyl

Chemical Property of Isopropyl 4-oxopentanoate

Chemical Property:

• Vapor Pressure: 0.204mmHg at 25°C
• Refractive Index: 1.4420
• Boiling Point: 209.3°Cat760mmHg
• Flash Point: 84.4°C
• PSA: 43.37000
• Density: 0.979g/cm³
• LogP: 1.30720
• Storage Temp.: Sealed in dry,Room Temperature
• XLogP3: 0.5
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 158.094294304
• Heavy Atom Count: 11
• Complexity: 149

Purity/Quality:

99% ^*data from raw suppliers

Isopropyl4-oxopentanoate 97% ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

SDS file from LookChem

Useful:

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

Technology Process of Isopropyl 4-oxopentanoate

There total 66 articles about Isopropyl 4-oxopentanoate 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: 35.0%

5-hydroxymethyl-2-furfuraldehyde (67-47-0) + isopropyl alcohol (67-63-0,8013-70-5) → 5-Methylfurfural (620-02-0) + 2,5-bis-(hydroxymethyl)furan (1883-75-6) + 5-(isopropoxymethyl)-2-furan carboxaldehyde (85733-99-9) + isopropyl levulinate (21884-26-4) + 2-methyl-5-[(1-methylethoxy)methyl]furan + 2,5-bis[(1-methylethoxy)methyl]furan + 5-hydroxymethyl-2-[(1-methylethoxy)methyl]furan (113983-99-6)

Guidance literature:

With yttrium(III) chloride; at 150 ℃; for 1h; under 15001.5 Torr; Reagent/catalyst; Inert atmosphere; Sealed tube;

DOI:10.1021/acscatal.7b02348

Reference yield: 24.5%

fructose (57-48-7,87-79-6,87-81-0,551-68-8,3615-39-2,3615-56-3,6035-50-3,7776-48-9,16354-64-6,17598-81-1,17598-82-2,23140-52-5,30237-26-4,65732-90-3,73952-10-0,73952-11-1,139686-85-4,18875-34-8) + isopropyl alcohol (67-63-0,8013-70-5) → 5-hydroxymethyl-2-furfuraldehyde (67-47-0) + 5-(isopropoxymethyl)-2-furan carboxaldehyde (85733-99-9) + isopropyl levulinate (21884-26-4)

Guidance literature:

With cobalt(II) sulphate heptahydrate; at 170 ℃; for 2h; under 22502.3 Torr; Inert atmosphere; Autoclave;

DOI:10.1039/d0cy00225a

Reference yield:

(2-furyl)methyl alcohol (98-00-0,25212-86-6,93793-62-5) + isopropyl alcohol (67-63-0,8013-70-5) → 2,2-[oxybis(methylene)]bis-furan (4437-22-3) + isopropyl levulinate (21884-26-4)

Guidance literature:

With UiO-66(Zr)-SO₃H; at 120 ℃; for 4h; Reagent/catalyst; Time; Temperature; Catalytic behavior;

DOI:10.1016/j.catcom.2019.03.003

upstream raw materials:

(2-furyl)methyl alcohol

isopropyl alcohol

levulinic acid

Sucrose

Downstream raw materials:

(R)-5-methyl-2-oxotetrahydrofuran

5-methyl-dihydro-furan-2-one

γ-valerolactone

(S)-γ-valerolactone