| Identification | Back 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 Properties | Back 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 |
| Hazard Information | Back Directory | [Definition]
ChEBI: Propyl levulinate is an oxo carboxylic acid. | [Synthesis]
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 |
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