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| CAS No.: | 600638-85-5 |
|---|---|
| Name: | 1-(2-METHYL-3-PROPYL-3H-IMIDAZOL-4-YL)-ETHANONE |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C9H14N2O |
| Molecular Weight: | 166.223 |
| Synonyms: | 5-Acetyl-2-methyl-1-propylimidazole; |
| Density: | 1.045 g/cm3 |
| Boiling Point: | 309.101 °C at 760 mmHg |
| Flash Point: | 140.739 °C |
| PSA: | 34.89000 |
| LogP: | 1.80410 |
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- Total:3 Page 1 of 1 1
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Specification
The Ethanone,1-(2-methyl-1-propyl-1H-imidazol-5-yl)-, with the CAS registry number 600638-85-5, is also known as 5-Acetyl-2-methyl-1-propylimidazole. It belongs to the product categories of Acetylgroup; Aminetertiary. This chemical's molecular formula is C9H14N2O and molecular weight is 166.22026. What's more, its systematic name is 1-(2-Methyl-3-propyl-imidazol-4-yl)ethanone.
Physical properties about Ethanone,1-(2-methyl-1-propyl-1H-imidazol-5-yl)-: (1)ACD/LogP: 1.09; (2)# of Rule of 5 Violations: 0 ; (3)ACD/LogD (pH 5.5): 1.005; (4)ACD/LogD (pH 7.4): 1.088; (5)ACD/BCF (pH 5.5): 3.263; (6)ACD/BCF (pH 7.4): 3.948; (7)ACD/KOC (pH 5.5): 76.815; (8)ACD/KOC (pH 7.4): 92.931; (9)#H bond acceptors: 3; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 34.89 Å2; (13)Index of Refraction: 1.526; (14)Molar Refractivity: 48.777 cm3; (15)Molar Volume: 159.034 cm3; (16)Surface Tension: 34.004 dyne/cm; (17)Density: 1.045 g/cm3; (18)Flash Point: 140.739 °C; (19)Enthalpy of Vaporization: 54.983 kJ/mol; (20)Boiling Point: 309.101 °C at 760 mmHg; (21)Vapour Pressure: 0.001 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: CCCn1c(ncc1C(=O)C)C
(2) InChI: InChI=1/C9H14N2O/c1-4-5-11-8(3)10-6-9(11)7(2)12/h6H,4-5H2,1-3H3
(3) InChIKey: SVTRAWODTXIBEZ-UHFFFAOYAV