Pentanoic acid, 4-methyl-3-oxo-, methyl ester
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Pentanoic acid, 4-methyl-3-oxo-, methyl ester
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CAS No:
42558-54-3
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Formula:
C7H12O3
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Chemical Name:
Pentanoic acid, 4-methyl-3-oxo-, methyl ester
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Synonyms:
Pentanoic acid,4-methyl-3-oxo-,methyl ester;Methyl 4-methyl-3-oxopentanoate;Methyl isobutyrylacetate;Isobutyrylacetic acid methyl ester;4-Methyl-3-oxopentanoic acid methyl ester;Methyl 3-oxo-4-methylpentanoate;Methyl 3-isopropyl-3-oxopropanoate;Methyl isobutanoylacetate;Isobutanoyl methyl acetate
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CAS No:
Pentanoic acid, 4-methyl-3-oxo-, methyl ester Basic Attributes
144.17
144.17
1857823
418-900-0
DTXSID40374974
29183000
Characteristics
43.4
1
colorless to yellowish liquid
1.013 g/mL at 20 °C(lit.)
-75°C
147-149 °C
79°C
1.4265
Store below +30°C.
1.29%(V)
Safety Information
1
36/38
26-36-24/25
P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, P501
H315
|Danger|H315 (33.33%): Causes skin irritation [Warning Skin corrosion/irritation]|P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P310, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501|Aggregated GHS information provided by 7 companies from 4 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Pentanoic acid, 4-methyl-3-oxo-, methyl ester Use and Manufacturing
Sodium hydride (70.32 g, 2.1 eq, 50percent dispersion in oil) was washed with toluene and decanted off. Dry toluene (500 mL) and dimethyl carbonate (329.3 g, 2 eq) were added and the stirred mixture was heated to 80Using dimethyl carbonate and 3-methyl-2-butanone (methyl isopropyl ketone) as raw materials, Substituting by a catalyst to obtain methyl 2-methyl-3-carbonyl-pentanoate (first intermediate); the reaction route is as follows: A reaction flask with a thermometer and a stirrer in a 500 mL format is used as a reaction vessel.Add 30 g (0.333 mol) of dimethyl carbonate and 3-methyl-2-butanone (0.35 mol), and add 200 mL of solvent THF.Further adding 38 g (0.34 mol) of the first catalyst potassium t-butoxide, and reacting at 60 ° C for 8 h under a nitrogen atmosphere; After the reaction was completed, it was cooled to room temperature, adjusted to neutral with dilute hydrochloric acid, and concentrated under reduced pressure.Add 300 mL of saturated sodium chloride solution, extract three times with dichloromethane, and combine the organic phases.After distilling off the organic phase dichloromethane, 42 g of methyl 2-methyl-3-carbonyl-pentanoate was obtained.Methyl isopropyl ketone (10.00 g, 116.10 mmol) was added slowly to a suspension of sodium hydride (60 percent in mineral oil, 9.29 g, 232.25 mmol) in 1, 4-dioxane (70 mL). The mixture was stirred at room temperature for 10 min. Dimethyl carbonate (15.70 g, 174.31 mmol) was added and the mixture was stirred at 50 °C for 3 h. The mixture was cooled to room temperature, and acetic acid (14mL) was slowly added. The precipitate was filtered and washed with 1, 4-dioxane(20 mL). The filtrate was concentrated unde rvacuum. Compound 2 was collected at 80–85 °C under vacuum (∼10 mbar)as colorlessl iquid (14.73g, yield 88 percent). 1H NMR (600 MHz, CDCl3) δ: 3.69 (s, 3H), 3.48 (s, 2H), 2.68 (m, 1H), 1.01 (d, J7.2 Hz, 6H). 13C NMR (150 MHz, CDCl3) δ: 205.95, 167.38, 51.44, 46.23, 40.44, 17.26.
Usedfor the synthesis if heterocycles (Furane, Pyrazolone, Chinilone) and building block for pharmaceuticals (reducer of cholesterol). Product Data Sheet
Computed Properties
Molecular Weight:144.17
XLogP3:1
Hydrogen Bond Acceptor Count:3
Rotatable Bond Count:4
Exact Mass:144.078644241
Monoisotopic Mass:144.078644241
Topological Polar Surface Area:43.4
Heavy Atom Count:10
Complexity:138
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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Pentanoic acid, 4-methyl-3-oxo-, methyl ester
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