CAS No.122555-91-3,TRI-T-BUTYL 1 4 7 10-TETRAAZACYCLODODECA Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	122555-91-3
Name:	TRI-T-BUTYL 1 4 7 10-TETRAAZACYCLODODECA
Article Data:	1

Formula:	C₂₆H₅₀N₄O₆
Molecular Weight:	514.706
Synonyms:	Tri-tert-butyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate;
EINECS:	635-018-3
Density:	1.022 g/cm³
Melting Point:	181-183℃
Boiling Point:	561.6 °C at 760 mmHg
Flash Point:	293.4 °C
Hazard Symbols:	Xi
Risk Codes:	36/37/38
Safety:	26
PSA:	100.65000
LogP:	1.66320

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Specification

The CAS registry number of 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid,tris(1,1-dimethylethyl) ester is 122555-91-3. The systematic name is tri-tert-butyl 2,2',2''-(1,4,7,10-tetraazacyclododecane-1,4,7-triyl)triacetate. In addition, the molecular formula is C₂₆H₅₀N₄O₆ and the molecular weight is 514.70. What's more, it should be stored in a cool and dry place.

Physical properties about 1,4,7,10-Tetraazacyclododecane-1,4,7-triacetic acid,tris(1,1-dimethylethyl) ester are: (1)ACD/LogP: 4.21; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): 1.2; (4)ACD/LogD (pH 7.4): 3.03; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 61.11; (7)ACD/KOC (pH 5.5): 4.57; (8)ACD/KOC (pH 7.4): 304.19; (9)#H bond acceptors: 10; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 12; (12)Polar Surface Area: 91.86 Å²; (13)Index of Refraction: 1.467; (14)Molar Refractivity: 139.73 cm³; (15)Molar Volume: 503.4 cm³; (16)Polarizability: 55.39 ×10^-24cm³; (17)Surface Tension: 33.8 dyne/cm; (18)Density: 1.022 g/cm³; (19)Flash Point: 293.4 °C; (20)Enthalpy of Vaporization: 84.45 kJ/mol; (21)Boiling Point: 561.6 °C at 760 mmHg; (22)Vapour Pressure: 1.22E-12 mmHg at 25°C.

When you are using this chemical, please be cautious about it as the following:
It is irritating to eyes, respiratory system and skin. 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)CN1CCNCCN(CCN(CC(=O)OC(C)(C)C)CC1)CC(=O)OC(C)(C)C
(2)InChI: InChI=1/C26H50N4O6/c1-24(2,3)34-21(31)18-28-12-10-27-11-13-29(19-22(32)35-25(4,5)6)15-17-30(16-14-28)20-23(33)36-26(7,8)9/h27H,10-20H2,1-9H3
(3)InChIKey: NMHVTLJFPDOJOD-UHFFFAOYAM