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| CAS No.: | 132281-90-4 |
|---|---|
| Name: | ETHYL 3-(4-METHYL-1H-PYRROL-3-YL)PROPANOATE |
| Article Data: | 4 |
| Molecular Structure: | |
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| Formula: | C10H15NO2 |
| Molecular Weight: | 181.2316 |
| Synonyms: | 1H-Pyrrole-3-propanoic acid, 4-methyl-, ethyl ester; Ethyl 3-(4-methyl-1H-pyrrol-3-yl)propanoate |
| Density: | 1.066 g/cm3 |
| Boiling Point: | 283.4 °C at 760 mmHg |
| Flash Point: | 125.2 °C |
| PSA: | 42.09000 |
| LogP: | 1.81880 |
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Specification
The 3-(4-Methyl-1H-pyrrol-3-yl)propanoate, with the CAS registry number of 132281-90-4, is also known as 1H-Pyrrole-3-propanoic acid, 4-methyl-, ethyl ester. Its molecular formula is C10H15NO2 and molecular weight is 181.2316.
Physical properties about the 3-(4-Methyl-1H-pyrrol-3-yl)propanoate are: (1)ACD/LogP: 1.78; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.78; (4)ACD/LogD (pH 7.4): 1.78; (5)ACD/BCF (pH 5.5): 13.28; (6)ACD/BCF (pH 7.4): 13.3; (7)ACD/KOC (pH 5.5): 221.48; (8)ACD/KOC (pH 7.4): 221.88; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 5; (12)Polar Surface Area: 31.23 Å2; (13)Index of Refraction: 1.509; (14)Molar Refractivity: 50.73 cm3; (15)Molar Volume: 169.8 cm3; (16)Surface Tension: 39.2 dyne/cm; (17)Density: 1.066 g/cm3; (18)Flash Point: 125.2 °C; (19)Enthalpy of Vaporization: 52.23 kJ/mol; (20)Boiling Point: 283.4 °C at 760 mmHg; (21)Vapour Pressure: 0.00317 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OCC)CCc1c(cnc1)C
(2) InChI: InChI=1/C10H15NO2/c1-3-13-10(12)5-4-9-7-11-6-8(9)2/h6-7,11H,3-5H2,1-2H3
(3) InChIKey: DBFYFCXLALOQKK-UHFFFAOYAM