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| CAS No.: | 133040-03-6 |
|---|---|
| Name: | METHYL 4-[(2-BUTYL-5-FORMYL-1H-IMIDAZOL-1-YL)METHYL]BENZOATE |
| Article Data: | 11 |
| Molecular Structure: | |
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| Formula: | C17H20N2O3 |
| Molecular Weight: | 300.357 |
| Synonyms: | Methyl,4-[(2-butyl-5-formyl-1H-imidazol-1-yl)methyl]benzoate |
| Density: | 1.13 g/cm3 |
| Melting Point: | 72-74 °C |
| Boiling Point: | 473.8 °C at 760 mmHg |
| Flash Point: | 240.4 °C |
| PSA: | 61.19000 |
| LogP: | 2.87310 |
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Specification
The Methyl 4-[(2-butyl-5-formyl-1H-imidazol-1-yl) methyl] benzoate has CAS registry number of 133040-03-6. It belongs to the product categories of Aromatics Compounds; Aromatics; Intermediates & Fine Chemicals; Pharmaceuticals. Its molecular formula is C17H20N2O3 and molecular weight is 300.3523.
Physical properties about the Methyl 4-[(2-butyl-5-formyl-1H-imidazol-1-yl) methyl] benzoate are: (1)ACD/LogP: 2.64; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.62; (4)ACD/LogD (pH 7.4): 2.64; (5)ACD/BCF (pH 5.5): 56.47; (6)ACD/BCF (pH 7.4): 59.7; (7)ACD/KOC (pH 5.5): 614.64; (8)ACD/KOC (pH 7.4): 649.81; (9)#H bond acceptors: 5; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 61.19 Å2; (13)Index of Refraction: 1.561; (14)Molar Refractivity: 85.52 cm3; (15)Molar Volume: 264 cm3; (16)Surface Tension: 41.5 dyne/cm; (17)Density: 1.13 g/cm3; (18)Flash Point: 240.4 °C; (19)Enthalpy of Vaporization: 73.7 kJ/mol; (20)Boiling Point: 473.8 °C at 760 mmHg; (21)Vapour Pressure: 3.81E-09 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: O=C(OC)c1ccc(cc1)Cn2c(cnc2CCCC)C=O
(2) InChI: InChI=1/C17H20N2O3/c1-3-4-5-16-18-10-15(12-20)19(16)11-13-6-8-14(9-7-13)17(21)22-2/h6-10,12H,3-5,11H2,1-2H3
(3) InChIKey: FYHJBMSPUBQYOJ-UHFFFAOYAE