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Basic Information
CAS No.: 94461-44-6
Name: Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
Molecular Structure:
Molecular Structure of 94461-44-6 (Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate)
Formula: C16H25NO4
Molecular Weight: 295.379
Synonyms: Pyrrole-2,4-dicarboxylicacid, 3,5-dimethyl-, di-tert-butyl ester (7CI);
Density: 1.073 g/cm3
Melting Point: 153-155 °C
Boiling Point: 403.4 °C at 760 mmHg
Flash Point: 197.8 °C
Hazard Symbols: IrritantXi
PSA: 68.39000
LogP: 3.54210
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Chemistry

Following is the structure of 1H-Pyrrole-2,4-dicarboxylicacid, 3,5-dimethyl-, 2,4-bis(1,1-dimethylethyl) ester (CAS NO.94461-44-6):
                    
Empirical Formula: C16H25NO4
Molecular Weight: 295.374 g/mol
Molar Refractivity: 81.61 cm3
Molar Volume: 275.2 cm3
Density: 1.073 g/cm3
Flash Point: 197.8 °C
Melting point: 153-155 °C
Index of Refraction: 1.504
Surface Tension: 37.4 dyne/cm
Enthalpy of Vaporization: 65.47 kJ/mol
Boiling Point: 403.4 °C at 760 mmHg
Vapour Pressure of 1H-Pyrrole-2,4-dicarboxylicacid, 3,5-dimethyl-, 2,4-bis(1,1-dimethylethyl) ester (CAS NO.94461-44-6): 1.02E-06 mmHg at 25 °C
Product Categories of 1H-Pyrrole-2,4-dicarboxylicacid, 3,5-dimethyl-, 2,4-bis(1,1-dimethylethyl) ester (CAS NO.94461-44-6): HANTZSCH; Pharmaceutial intermediates
SMILES: CC(C)(C)OC(=O)c1nc(C)c(c1C)C(=O)OC(C)(C)C
InChI: InChI=1/C16H25NO4/c1-9-11(13(18)20-15(3,4)5)10(2)17-12(9)14(19)21-16(6,7)8/h17H,1-8H3
InChIKey: KQSCGNZQARWILK-UHFFFAOYAT

Safety Profile

Hazard Codes: IrritantXi
Hazard Note: Irritant

Specification

 1H-Pyrrole-2,4-dicarboxylicacid, 3,5-dimethyl-, 2,4-bis(1,1-dimethylethyl) ester , its cas register number is 94461-44-6. It also can be called 3,5-Dimethyl-1H-pyrrole-2,4-dicarboxylic acid di-tert-butyl ester ; and Di-(tert-butyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate .