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TTHA

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TTHA

EINECS 212-790-6
CAS No. 869-52-3 Density 1.533 g/cm3
PSA 236.76000 LogP -3.29800
Solubility almost transparency in hot Water Melting Point 232-233 °C(lit.)
Formula C18H30N4O12 Boiling Point 818.3 °C at 760 mmHg
Molecular Weight 494.456 Flash Point 448.7 °C
Transport Information N/A Appearance N/A
Safety 26-36 Risk Codes 36/37/38
Molecular Structure Molecular Structure of 869-52-3 (TRIETHYLENETETRAMINE-N,N,N',N'',N''',N'''-HEXAACETIC ACID) Hazard Symbols IrritantXi
Synonyms

Aceticacid, [ethylenebis[[(carboxymethyl)imino]ethylenenitrilo]]tetra- (6CI,7CI);Glycine,N,N'-ethylenebis[N-[2-[bis(carboxymethyl)amino]ethyl]- (8CI);(Triethylenetetraamino)hexaacetic acid;Triethylenetetramine-N,N,N',N'',N''',N'''-hexaacetic acid;Triethylenetetraminehexaacetic acid;[Ethylenebis[[(carboxymethyl)imino]ethylenenitrilo]]tetraaceticacid;

 

TTHA Specification

The TTHA is an organic compound with the formula C18H30N4O12. The IUPAC name of this chemical is 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid. With the CAS registry number 869-52-3, it is also named as Triethylenetetranitrilohexaacetic Acid. The product's categories are Analytical Chemistry; Chelating Reagents; Complexones; EDTA Analogs. Besides, it should be stored in a closed cool and dry place.

Physical properties about TTHA are: (1)ACD/LogP: 0.53; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -5.81; (4)ACD/LogD (pH 7.4): -6.41; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 16; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 21; (12)Polar Surface Area: 170.76 Å2; (13)Index of Refraction: 1.596; (14)Molar Refractivity: 109.71 cm3; (15)Molar Volume: 322.4 cm3; (16)Polarizability: 43.49×10-24cm3; (17)Surface Tension: 85.9 dyne/cm; (18)Density: 1.533 g/cm3; (19)Flash Point: 448.7 °C; (20)Enthalpy of Vaporization: 129.22 kJ/mol; (21)Boiling Point: 818.3 °C at 760 mmHg; (22)Vapour Pressure: 1.82E-29 mmHg at 25°C.

Uses of TTHA: it can be used to produce triethylenetetraaminehexaacetic acid dianhydride at temperature of 45 - 48 °C. It will need reagent Ac2O and solvent pyridine with reaction time of 2 hours. The yield is about 75%.

TTHA can be used to produce triethylenetetraaminehexaacetic acid dianhydride

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(O)CN(CC(=O)O)CCN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CC(=O)O
(2)InChI: InChI=1/C18H30N4O12/c23-13(24)7-19(3-5-21(9-15(27)28)10-16(29)30)1-2-20(8-14(25)26)4-6-22(11-17(31)32)12-18(33)34/h1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
(3)InChIKey: RAEOEMDZDMCHJA-UHFFFAOYAB
(4)Std. InChI: InChI=1S/C18H30N4O12/c23-13(24)7-19(3-5-21(9-15(27)28)10-16(29)30)1-2-20(8-14(25)26)4-6-22(11-17(31)32)12-18(33)34/h1-12H2,(H,23,24)(H,25,26)(H,27,28)(H,29,30)(H,31,32)(H,33,34)
(5)Std. InChIKey: RAEOEMDZDMCHJA-UHFFFAOYSA-N

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