TERT-BUTYL N,N-BIS(2-HYDROXYETHYL)CARBAMATE

The CAS register number of N-Boc-diethanolamine is 103898-11-9. It also can be called as bis-(2-hydroxy-ethyl)-carbamic acid tert-butyl ester and the systematic name about this chemical is tert-butyl bis(2-hydroxyethyl)carbamate.

Physical properties about N-Boc-diethanolamine are: (1)ACD/LogP: 0.35; (2)ACD/LogD (pH 5.5): 0.35; (3)ACD/LogD (pH 7.4): 0.35; (4)ACD/BCF (pH 5.5): 1.09; (5)ACD/BCF (pH 7.4): 1.09; (6)ACD/KOC (pH 5.5): 36.94; (7)ACD/KOC (pH 7.4): 36.94; (8)#H bond acceptors: 5; (9)#H bond donors: 2; (10)#Freely Rotating Bonds: 8; (11)Polar Surface Area: 48Ų; (12)Index of Refraction: 1.483; (13)Molar Refractivity: 52.27 cm³; (14)Molar Volume: 182.8 cm³; (15)Polarizability: 20.72x10^-24cm³; (16)Surface Tension: 43.3 dyne/cm; (17)Enthalpy of Vaporization: 65.63 kJ/mol; (18)Boiling Point: 324.2 °C at 760 mmHg; (19)Vapour Pressure: 1.95E-05 mmHg at 25°C.

Preparation: this chemical can be prepared by 2,2'-azanediyl-bis-ethanol and di(tert-butyl) carbonate. This reaction will need reagent CHCl₃. The reaction time is 48 hour(s) with reaction temperature of 70 ℃. The yield is about 88%.

Uses of N-Boc-diethanolamine: it can be used to produce bis-(2-oxo-ethyl)-carbamic acid tert-butyl ester at temperature of 20 ℃. This reaction will need reagent CrO₃(pyr)₂ and solvent CH₂Cl₂ with reaction time of 48 hours. The yield is about 65%.

When you are using this chemical, please be cautious about it as the following:
This chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable protective clothing. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N(CCO)CCO
(2)InChI: InChI=1/C9H19NO4/c1-9(2,3)14-8(13)10(4-6-11)5-7-12/h11-12H,4-7H2,1-3H3
(3)InChIKey: KMUNFRBJXIEULW-UHFFFAOYAC
(4)Std. InChI: InChI=1S/C9H19NO4/c1-9(2,3)14-8(13)10(4-6-11)5-7-12/h11-12H,4-7H2,1-3H3
(5)Std. InChIKey: KMUNFRBJXIEULW-UHFFFAOYSA-N