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39815-78-6

39815-78-6 Structure

39815-78-6 Structure
IdentificationBack Directory
[Name]

METHYL 3-OXOHEPTANOATE
[CAS]

39815-78-6
[Synonyms]

VEM
Valeric 
METHYL 3-OXOENANTHATE
METHYL VALERYLACETATE
METHYL 3-OXOHEPTANOATE
Methyl3-Oxoheptanoate>
Methyl valerylacetate, VEM
3-OXOENANTHIC ACID METHYL ESTER
3-OXOHEPTANOIC ACID METHYL ESTER
3-Ketoenanthic acid methyl ester
3-KETOHEPTANOIC ACID METHYL ESTER
3-OXOENANTHIC ACID METHYL ESTER 95+%
Heptanoic acid, 3-oxo-, methyl ester
METHYL 3-OXOHEPTANOATE, WACKER QUALITY
METHYL 3-OXOHEPTANOATE ISO 9001:2015 REACH
3-Ketoheptanoic Acid Methyl Ester Methyl 3-Oxoenanthate 3-Oxoenanthic Acid Methyl Ester 3-Oxoheptanoic Acid Methyl Ester
[Molecular Formula]

C8H14O3
[MDL Number]

MFCD00191568
[MOL File]

39815-78-6.mol
[Molecular Weight]

158.19
Chemical PropertiesBack Directory
[Boiling point ]

90-91 °C15 hPa(lit.)
[density ]

0.994 g/mL at 20 °C(lit.)
[refractive index ]

1.4280-1.4310
[Fp ]

95 °C
[storage temp. ]

Sealed in dry,Room Temperature
[solubility ]

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

Oil
[pka]

10.63±0.46(Predicted)
[color ]

Clear Colorless
[InChIKey]

CZTKGERSDUGZPQ-UHFFFAOYSA-N
Safety DataBack Directory
[Safety Statements ]

24/25
[WGK Germany ]

-
[HS Code ]

29159000
Hazard InformationBack Directory
[Chemical Properties]

Colorless to pale yellow transparent liquid
[Uses]

Methyl 3-oxoheptanoate is used as a reagent to synthesize 4-oxymethyl-1,2-dioxanes, compounds that exhibit potent anti-malarial activity. Methyl 3-oxoheptanoate is also used as a reagent to prepare a series of substituted cyclopenta-[d]-pyrimidines, compounds that act as anti-microtubule (anticancer) agents.
[Synthesis]

Water

7732-18-5

1-Iodopropane

107-08-4

Methyl acetoacetate

105-45-3

METHYL 3-OXOHEPTANOATE

39815-78-6

To a 200 mL solution of anhydrous tetrahydrofuran (THF) containing 14 mL of diisopropylamine was slowly added 59 mL of a 1.6 M butyllithium hexane solution under nitrogen protection and stirred for 20 minutes. Subsequently, 9.3 mL of methyl acetoacetate was added dropwise at 0°C and stirring was continued for 30 minutes. Another 54 mL of hexane solution of 1.6 M butyllithium was added slowly and stirred for 30 minutes before 8.4 mL of 1-iodopropane was added dropwise to the dark orange solution. The reaction mixture was gradually warmed to room temperature and stirring was continued for 30 minutes. A solution diluted by 50 mL of 37% hydrochloric acid and 100 mL of water was added slowly and dropwise while keeping the temperature below 15 °C. Upon completion of the reaction, the reaction mixture was extracted with ether (Et2O). The organic phase was washed with saturated sodium chloride (NaCl) solution, dried over anhydrous sodium sulfate (Na2SO4) and concentrated to dryness under reduced pressure. The residue was purified by column chromatography (eluent: ethyl acetate/hexane=1:9) to afford 8.3 g of the clear oily product methyl 3-oxoheptanoate in 61% yield.1H-NMR (200 MHz, CDCl3) δ: 0.90 (t, 3H), 1.22-1.65 (m, 4H), 2.53 (t, 2H), 3.44 (s, 2H), 3.73 (s, 3H).

[References]

[1] Patent: US5565464, 1996, A
Spectrum DetailBack Directory
[Spectrum Detail]

METHYL 3-OXOHEPTANOATE(39815-78-6)1HNMR
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