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| CAS No.: | 748117-01-3 |
|---|---|
| Name: | (S)-3-Ethylmorpholine |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C6H13NO |
| Molecular Weight: | 115.175 |
| Synonyms: | (S)-3-Ethylmorpholine; |
| Density: | 0.878 g/cm3 |
| Boiling Point: | 160.6 °C at 760 mmHg |
| Flash Point: | 54.2 °C |
| PSA: | 21.26000 |
| LogP: | 0.71360 |
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Specification
The systematic name of (S)-3-Ethylmorpholine is (3S)-3-ethylmorpholine. With the CAS registry number 748117-01-3, it is also named as Morpholine, 3-ethyl-,(3S)-. In addition, its molecular formula is C6H13NO and molecular weight is 115.17.
The other characteristics of (S)-3-Ethylmorpholine can be summarized as: (1)# of Rule of 5 Violations: 0; (2)ACD/BCF (pH 5.5): 1; (3)ACD/BCF (pH 7.4): 1; (4)ACD/KOC (pH 5.5): 1; (5)ACD/KOC (pH 7.4): 1; (6)#H bond acceptors: 2; (7)#H bond donors: 1; (8)#Freely Rotating Bonds: 1; (9)Polar Surface Area: 21.26 Å2; (10)Index of Refraction: 1.413; (11)Molar Refractivity: 32.72 cm3; (12)Molar Volume: 131.1 cm3; (13)Polarizability: 12.97×10-24cm3; (14)Surface Tension: 28 dyne/cm; (15)Density: 0.878 g/cm3; (16)Flash Point: 54.2 °C; (17)Enthalpy of Vaporization: 39.72 kJ/mol; (18)Boiling Point: 160.6 °C at 760 mmHg; (19)Vapour Pressure: 2.36 mmHg at 25 °C.
People can use the following data to convert to the molecule structure.
(1)SMILES: CC[C@H]1COCCN1
(2)InChI: InChI=1/C6H13NO/c1-2-6-5-8-4-3-7-6/h6-7H,2-5H2,1H3/t6-/m0/s1
(3)InChIKey: JBQWQBSRIAGTJT-LURJTMIEBJ
(4)Std. InChI: InChI=1S/C6H13NO/c1-2-6-5-8-4-3-7-6/h6-7H,2-5H2,1H3/t6-/m0/s1
(5)Std. InChIKey: JBQWQBSRIAGTJT-LURJTMIESA-N