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Methyl coumalate

Methyl coumalate structure

CAS No:
6018-41-3
Formula:
C7H6O4
Chemical Name:
Methyl coumalate
Synonyms:
2H-Pyran-5-carboxylic acid,2-oxo-,methyl ester;Glutaconic acid,4-(hydroxymethylene)-,δ-lactone,methyl ester;Coumalic acid methyl ester;Methyl coumalate;5-(Carbomethoxy)-2-pyrone;Methyl 2-oxo-2H-pyran-5-carboxylate;Methyl 2-pyrone-5-carboxylate;Methyl cumalate;Cumalic acid methyl ester;5-(Methoxycarbonyl)-2-pyrone;NSC 137387;NSC 34627
Categories:
Organic Chemistry > Carboxylic Acids and Derivatives

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Methyl coumalate Basic Attributes

Molecular Weight：

154.12

Exact Mass：

154.12

EC Number：

227-871-1

UNII：

1S7TMF0R8T

NSC Number：

137387|34627

DSSTox ID：

DTXSID00208923

HScode：

2932209090

Characteristics

PSA：

52.6

XLogP3：

0.4

Density：

1.3±0.1 g/cm3

Melting Point：

73-74 °C

Boiling Point：

178-180 °C60 mm Hg(lit.)

Flash Point：

178-180°C/60mm

Refractive Index：

1.513

Water Solubility：

Freely soluble in dichloromethane.

Safety Information

wgk germany：

Methyl coumalate Use and Manufacturing

Methods of Manufacturing

[DIISOPROPYLETHYLAMINE] is added to a suspension of coumalic acid [(115. 5G)] in N-methylpyrrolidone (600mL) at [25C, ] dimethylsulphate (100.9g) is added over lh and the reaction stirred at [25C] for 2h. The reaction mass is diluted with toluene, and extracted with water then bicarbonate and finally water. The toluene is removed in vacuo and the crude product pyrone ester is purified either by short path distillation or by crystallisation and trituration to give (after removal of residual solvent by evaporation in vacuo) the coumalic acid methyl ester (78.8g, 99percent purity, 64percent yield).

Uses

α, β-Unsaturated ketone Methyl Coumalate showed cytotoxicity against human normal gingival fibroblast cells and oral squamous cell carcinoma cell line-2.

Computed Properties

Molecular Weight:154.12
XLogP3:0.4
Hydrogen Bond Acceptor Count:4
Rotatable Bond Count:2
Exact Mass:154.02660867
Monoisotopic Mass:154.02660867
Topological Polar Surface Area:52.6
Heavy Atom Count:11
Complexity:249
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes

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CAS No.: 6018-41-3

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