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61791-46-6

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Basic Information
CAS No.: 61791-46-6
Name: BIS-(2-HYDROXYETHYL)-TALLOWAMINE OXIDE
Molecular Structure:
Molecular Structure of 61791-46-6 (BIS-(2-HYDROXYETHYL)-TALLOWAMINE OXIDE)
Formula: C4H11NO2
Molecular Weight: 105.13564
Synonyms: N,N-Bis(2-hydroxyethyl)(tallowalkyl)amine oxide;
EINECS: 105.13564
Density: 1.069 g/cm3
Boiling Point: 268.389 ºC at 760 mmHg
Flash Point: 137.778 ºC
Solubility: 2.2mg/L at 20℃
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Specification

The Ethanol,2,2'-iminobis-, N-tallow alkyl derivs., N-oxides, with the CAS registry number 61791-46-6, has the IUPAC name of 2-(2-hydroxyethylamino)ethanol. And its systematic name is 2,2'-iminodiethanol.
 
The physical properties of this chemical are as below: (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: 3; (7)#H bond donors: 3; (8)#Freely Rotating Bonds: 6; (9)Polar Surface Area: 52.49; (10)Index of Refraction: 1.466; (11)Molar Refractivity: 27.245 cm3; (12)Molar Volume: 98.39 cm3; (13)Polarizability: 10.801 ×10-24 cm3; (14)Surface Tension: 43.521 dyne/cm; (15)Density: 1.069 g/cm3; (16)Flash Point: 137.778 °C; (17)Enthalpy of Vaporization: 58.808 kJ/mol; (18)Boiling Point: 268.389 °C at 760 mmHg; (19)Vapour Pressure: 0.001 mmHg at 25°C; (20)Exact Mass: 105.078979; (21)MonoIsotopic Mass: 105.078979; (22)Topological Polar Surface Area: 52.5; (23)Heavy Atom Count: 7; (24)Complexity: 28.9.

In addition, you could obtain the molecular structure by using the following datas:
(1)Canonical SMILES: C(CO)NCCO
(2)InChI: InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
(3)InChIKey: ZBCBWPMODOFKDW-UHFFFAOYSA-N