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| CAS No.: | 71556-70-2 |
|---|---|
| Name: | hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-2H-azepin-2-one |
| Article Data: | 2 |
| Molecular Structure: | |
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| Formula: | C13H19NO2 |
| Molecular Weight: | 221.299 |
| Synonyms: | 1-methyl-3-(3-oxocyclohex-1-en-1-yl)azepan-2-one;2H-azepin-2-one, hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-; |
| EINECS: | 275-618-9 |
| Density: | 1.109 g/cm3 |
| Melting Point: | 109-110oC |
| Boiling Point: | 402.109 °C at 760 mmHg |
| Flash Point: | 184.232 °C |
| PSA: | 37.38000 |
| LogP: | 1.86220 |
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Specification
The 2H-Azepin-2-one,hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-, with the CAS registry number 71556-70-2 and EINECS registry number 275-618-9, has the systematic name of 1-methyl-3-(3-oxocyclohex-1-en-1-yl)azepan-2-one. And the molecular formula of this chemical is C13H19NO2.
The physical properties of 2H-Azepin-2-one,hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)- are as followings: (1)ACD/LogP: -0.10; (2)# of Rule of 5 Violations: 0 ; (3)#H bond acceptors: 3; (4)#H bond donors: 0; (5)#Freely Rotating Bonds: 1; (6)Polar Surface Area: 37.38 Å2; (7)Index of Refraction: 1.528; (8)Molar Refractivity: 61.52 cm3; (9)Molar Volume: 199.632 cm3; (10)Polarizability: 24.388×10-24cm3; (11)Surface Tension: 42.667 dyne/cm; (12)Density: 1.109 g/cm3; (13)Flash Point: 184.232 °C; (14)Enthalpy of Vaporization: 65.321 kJ/mol; (15)Boiling Point: 402.109 °C at 760 mmHg; (16)Vapour Pressure: 0 mmHg at 25°C.
Uses of 2H-Azepin-2-one,hexahydro-1-methyl-3-(3-oxo-1-cyclohexen-1-yl)-: It can react with iodoethane to produce hexahydro-1-methyl-3-(2-ethyl-3-oxocyclohexen-1-yl)[2H]azepin-2-one. This reaction will need reagent sodium hydride, and the menstruum dimethylformamide. The reaction time is 16 hours with temperature of 5°C, and the yield is about 51%.
You can still convert the following datas into molecular structure:
(1)SMILES: O=C2/C=C(/C1C(=O)N(C)CCCC1)CCC2
(2)InChI: InChI=1/C13H19NO2/c1-14-8-3-2-7-12(13(14)16)10-5-4-6-11(15)9-10/h9,12H,2-8H2,1H3
(3)InChIKey: XJZQHHIPUDRJGJ-UHFFFAOYAL