Mono-tert-butyl malonate
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Mono-tert-butyl malonate
structure -
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CAS No:
40052-13-9
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Formula:
C7H12O4
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Chemical Name:
Mono-tert-butyl malonate
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Synonyms:
Propanedioic acid,1-(1,1-dimethylethyl) ester;Propanedioic acid,mono(1,1-dimethylethyl) ester;tert-Butyl hydrogen malonate;Mono-tert-butyl malonate;Malonic acid tert-butyl monoester;Malonic acid mono-tert-butyl ester;2-(tert-Butoxycarbonyl)acetic acid;3-tert-Butoxy-3-oxopropanoic acid;3-tert-Butoxy-3-oxopropionic acid;3-[(2-Methylpropan-2-yl)oxy]-3-oxopropanoic acid;50990-09-5
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CAS No:
Mono-tert-butyl malonate Basic Attributes
160.17
160.17
1765457
1592732-453-0
DTXSID10338003
2918990090
Characteristics
63.6
0.8
Clear colorless Liquid
1.1±0.1 g/cm3
19-20 °C
90 °C @ Press: 2 Torr
195 °F
1.444
soluble in ethanol.
Safety Information
UN 2922 8/PG 3
3
26-34
26-27-36/37/39-45
T
P260-P280-P284-P305 + P351 + P338-P310
H314-H330
|Danger|H314 (82.35%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation]|P260, P261, P264, P271, P280, P284, P301+P330+P331, P302+P352, P303+P361+P353, P304+P340, P305+P351+P338, P310, P312, P320, P321, P332+P313, P337+P313, P362, P363, P403+P233, P405, and P501|Aggregated GHS information provided by 51 companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Mono-tert-butyl malonate Use and Manufacturing
Malonic acid (5.0 g, 48 mmol) and /-BuOH (1.8 mL, 19 mmol) were dissolved in 150 mL of ACN at room temperature under nitrogen. EDC (9.2 g, 48 mmol) was added and the reaction conducted at room temperature under nitrogen for 30 min. ACN was removed under reduced pressure and the residue dissolved in 200 mL of ether. The product was back- extracted with two 50-mL portions of saturated NaHCCb, and the combined aqueous layer acidified to pH 2 with 1 N sodium bisulfate. Finally, the product was extracted with three 200-mL portions of DCM which were combined and washed with water, brine and dried over sodium sulfate. DCM was removed under reduced pressure and the product obtained as a white solid in 76percent yield (2.3 g). [73] NMR (CDCh, 400 MHz): δ 3.28 (s, 2H), 1.42 (s, 9H); A 200 mL round-bottom flask equipped with a stirring bar was charged with 2, 2-dimethyl-1, 3-dioxane-4, 6-dione 5 (Meldrum's acid, 5.0 g, 34.7 mmol) and tert-butyl alcohol (40 mL). The reaction was allowed to stir for 6 h at reflux conditions. The reaction mixture was concentrated in vacuo to afford the desired product 6 (5.56 g, 100percent) as a colorless oil.
Computed Properties
Molecular Weight:160.17
XLogP3:0.8
Hydrogen Bond Donor Count:1
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:4
Exact Mass:160.07355886
Monoisotopic Mass:160.07355886
Topological Polar Surface Area:63.6
Heavy Atom Count:11
Complexity:166
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes
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