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Mono-tert-butyl malonate

Mono-tert-butyl malonate structure

CAS No:
40052-13-9
Formula:
C7H12O4
Chemical Name:
Mono-tert-butyl malonate
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
Categories:
Pharmaceutical Intermediates > Antineoplastics

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Description

Clear light yellow liquid

Mono-tert-butyl malonate Basic Attributes

Molecular Weight：

160.17

Exact Mass：

160.17

BRN：

1765457

EC Number：

1592732-453-0

DSSTox ID：

DTXSID10338003

HScode：

2918990090

Characteristics

PSA：

63.6

XLogP3：

0.8

Appearance：

Clear colorless Liquid

Density：

1.1±0.1 g/cm3

Melting Point：

19-20 °C

Boiling Point：

90 °C @ Press: 2 Torr

Flash Point：

195 °F

Refractive Index：

1.444

Water Solubility：

soluble in ethanol.

Safety Information

Transport codes：

UN 2922 8/PG 3

wgk germany：

hazard class code：

26-34

safety instructions：

26-27-36/37/39-45

Marks：

Precautionary statement(s)：

P260-P280-P284-P305 + P351 + P338-P310

Hazard Statements：

H314-H330

GHS Classification：

|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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