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748117-01-3

Basic Information
CAS No.: 748117-01-3
Name: (S)-3-Ethylmorpholine
Article Data: 3
Cas Database
Molecular Structure:
Molecular Structure of 748117-01-3 ((S)-3-Ethylmorpholine)
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