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ChemicalBook--->CAS DataBase List--->645-67-0

645-67-0

645-67-0 Structure

645-67-0 Structure
IdentificationBack Directory
[Name]

Pentanoic acid, 4-oxo-, propyl ester
[CAS]

645-67-0
[Synonyms]

N-propyl levulinate
Propyl 4-Oxovalerate
Propyl 4-oxopentanoate
Pentanoic acid, 4-oxo-, propyl ester
[Molecular Formula]

C8H14O3
[MDL Number]

MFCD16041935
[MOL File]

645-67-0.mol
[Molecular Weight]

158.2
Chemical PropertiesBack Directory
[Boiling point ]

218°C (estimate)
[density ]

0.9896
[FEMA ]

4480 | PROPYL LEVULINATE
[refractive index ]

1.4258
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

Chloroform (Slightly), Methanol (Slightly)
[form ]

clear liquid
[color ]

Colorless to Almost colorless
[Odor]

sweet caramellic
[Odor Type]

caramellic
[JECFA Number]

1971
[InChI]

InChI=1S/C8H14O3/c1-3-6-11-8(10)5-4-7(2)9/h3-6H2,1-2H3
[InChIKey]

QOSMNYMQXIVWKY-UHFFFAOYSA-N
[SMILES]

C(OCCC)(=O)CCC(=O)C
[LogP]

0.93
[CAS DataBase Reference]

645-67-0
Safety DataBack Directory
[HS Code ]

2918.30.9000
Hazard InformationBack Directory
[Definition]

ChEBI: Propyl levulinate is an oxo carboxylic acid.
[Synthesis]

1-Propanol

71-23-8

Levulinic acid

123-76-2

Propyl Levulinate

645-67-0

General procedure for the synthesis of propyl 4-oxopentanoate from n-propanol and acetylpropionic acid: the esterification of acetylpropionic acid was carried out in a 50 mL round-bottomed flask fitted with a reflux condenser tube. In a typical catalyzed reaction, catalyst (40 mg) was added to a mixture of acetylpropionic acid and n-propanol, where the molar ratio of acetylpropionic acid to n-propanol was 1:8 (with n-propanol acting as both the reactant and the solvent), and the mixture was subsequently magnetically stirred for 2 hours at 333 K. The reaction was carried out in a 50 mL round bottom flask equipped with a reflux condenser tube. After the reaction reached the predetermined time, a portion of the reaction mixture was taken and separated by filtration and the filtrate was analyzed by gas chromatography (GC) equipped with a flame ionization detector and a capillary column. All the compounds were characterized by their spectral data (1H NMR) and compared with the data reported in literature.

[References]

[1] RSC Advances, 2016, vol. 6, # 3, p. 2106 - 2111
[2] Journal of the American Chemical Society, 1930, vol. 52, p. 4883
[3] Journal of the American Chemical Society, 1933, vol. 55, p. 3393
[4] Patent: US2029412, 1934,
[5] Journal fuer Praktische Chemie (Leipzig), 1955, vol. <4> 1, p. 153,154
Spectrum DetailBack Directory
[Spectrum Detail]

Propyl Levulinate(645-67-0)1HNMR
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