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15933-07-0

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15933-07-0 Structure

15933-07-0 Structure
IdentificationBack Directory
[Name]

Ethyl 3-oxobutanoate sodium salt
[CAS]

15933-07-0
[Synonyms]

Ai3-08324
Einecs 240-071-7
2-Oxobutyric acid ethyl ester
Ethyl acetoacetate sodium salt
2-Oxobutanoic acid ethyl ester
2-ketobutyric acid ethyl ester
Ethyl 3-oxobutanoate sodium salt
Butanoic acid, 2-oxo-, ethyl ester
ethyl 2-oxobutanoate(SALTDATA: FREE)
[EINECS(EC#)]

240-071-7
[Molecular Formula]

C6H9NaO3
[MDL Number]

MFCD03265336
[MOL File]

15933-07-0.mol
[Molecular Weight]

152.12
Chemical PropertiesBack Directory
[Melting point ]

168 ºC (DEC.)
[Boiling point ]

162.05°C (estimate)
[density ]

1.1066 (rough estimate)
[refractive index ]

1.4730 (estimate)
[storage temp. ]

Inert atmosphere,2-8°C
[solubility ]

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

Liquid
[color ]

Pale yellow
[InChI]

InChI=1S/C6H10O3/c1-3-5(7)6(8)9-4-2/h3-4H2,1-2H3
[InChIKey]

FJAKCEHATXBFJT-UHFFFAOYSA-N
[SMILES]

C(OCC)(=O)C(=O)CC
[CAS DataBase Reference]

15933-07-0
Safety DataBack Directory
[Symbol(GHS) ]

Exclamation Mark (GHS07)
GHS07
[Signal word ]

Warning
[Hazard statements ]

H315-H319-H335
[Precautionary statements ]

P261-P280a-P304+P340-P305+P351+P338-P405-P501a
[HazardClass ]

IRRITANT
[HS Code ]

2918300090
Raw materials And Preparation ProductsBack Directory
[Raw materials]

1H-Pyrazole-1-acetic acid, 3,5-dimethyl-α-oxo-, ethyl ester-->Ethyl 2-azidobutanoate-->Butanoic acid, 2-(phenylseleno)-, ethyl ester-->ETHYL 2-ETHYLACRYLATE 96-->2-HYDROXY-N-BUTYRIC ACID ETHYL ESTER-->DL-Ethyl 2-bromobutyrate-->Ethylmagnesium bromide-->Bromoethane-->Ethanol-->Diethyl oxalate-->Iodomethane-->2-Oxobutyric acid-->Ethyl pyruvate
[Preparation Products]

Ethyl benzoylacetate-->Ethyl 3-bromo-2-oxobutyrate-->DIETHYL 5-AMINO-3-METHYL-2,4-THIOPHENEDICARBOXYLATE
Hazard InformationBack Directory
[Uses]

Ethyl 2-oxobutanoate
[Synthesis]

2-Oxobutyric acid

600-18-0

Ethanol

64-17-5

Ethyl 3-oxobutanoate sodium salt

15933-07-0

b. Sulfuric acid (1 mL) was slowly added to a solution of 2-oxobutanoic acid (6.0 g, 58.8 mmol) in ethanol (100 mL) at room temperature. The reaction mixture was heated to reflux and stirred continuously for 4 hours. Upon completion of the reaction, the solvent was removed by distillation under reduced pressure. The residue was diluted with distilled water (50 mL) and the pH was adjusted with 1 N sodium hydroxide solution to about 7. Subsequently, extraction was performed with ethyl acetate (100 mL × 3). The organic layers were combined, dried with anhydrous sodium sulfate, filtered and concentrated to give ethyl 2-oxobutyrate (7.5 g, 98% yield). The product was confirmed by electrospray mass spectrometry (ESI MS), m/z 131 [M + H]+.

[References]

[1] Patent: US2012/178748, 2012, A1. Location in patent: Page/Page column 52-53
[2] Bioorganic and Medicinal Chemistry Letters, 2009, vol. 19, # 5, p. 1329 - 1331
[3] Journal of Organic Chemistry, 1988, vol. 53, # 11, p. 2589 - 2593
[4] Journal of Medicinal Chemistry, 2016, vol. 59, # 3, p. 1116 - 1139
[5] Tetrahedron, 2013, vol. 69, # 2, p. 474 - 480
Spectrum DetailBack Directory
[Spectrum Detail]

Ethyl 3-oxobutanoate sodium salt(15933-07-0)1HNMR
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