Triethylenetetraminehexaacetic acid
Basic information
- CAS
869-52-3- Standard SMILES
O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O- InChIKey
RAEOEMDZDMCHJA-UHFFFAOYSA-N- Molecular formula
- C18H30N4O12
- Average molar mass
- 494.5 g/mol
- Monoisotopic mass
- 494.18602241
Overview
RN given refers to parent cpd; structure given in first source
Names & identifiers
- Preferred name
- Triethylenetetraminehexaacetic acid
- IUPAC
- 2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid
- English name
- Triethylenetetramine-N,N,N',N'',N''',N'''-hexaacetic acid
- Molecular formula
- C18H30N4O12
- Molecular weight
- 494.45
Names & synonyms
869-52-3TTHA3,6,9,12-Tetraazatetradecanedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-triethylenetetraminehexaacetic acidTriethylenetetraminehexaacetate3,6,9,12-tetrakis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioic acidDTXSID7061225Dy(TTHA)RefChem:191537DTXCID1048546212-790-6Triethylenetetramine-N,N,N',N'',N''',N'''-hexaacetic acid
Show more names
Triethylenetetraaminehexaacet3,6,9,12-Tetrakis(carboxymethyl)Triethyleneteraaminehexaacetic acidtriethylenetetramine-n,n,n’,n’’,n’’’TRIETHYLENETETRAAMINEHEXAACETIC ACIDTriethylenetetraminehexaaceticacid,98%(Triethylenetetraamino)hexaacetic acid-3,6,9,12-tetraazatetradecane-1,14-dioic acid
Hexaacetic Acid2-[2-[bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid3,6,9,12-Tetrakis(carboxymethyl)-3,6,9,12-tetraazatetradecane-1,14-dioic acidEINECS 212-790-6MFCD00004290Triethylenetetramine-N,N,N',N',N'',N''-hexaacetic acid3,6,9,12-Tetrakis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioicacidTriethylenetetramine-N,N,N?,N??,N???,N???'-hexaacetic acid
Properties
Computed structural properties
- XLogP
- -11.2
- Topological polar surface area
- 237 Ų
- Hydrogen bond donors
- 6
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 21
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 640
Experimental & physicochemical properties
Chemical ClassesOther Uses -> Chelating Agents
Physical DescriptionWhite crystalline powder; [Alfa Aesar MSDS]
Physicochemical properties
- Melting point
- 232 · 232-233 °C(lit.)
- Boiling point
- 818.3 · 818.3±65.0 °C(Predicted)
- Density
- 1.533 · 1.533±0.06 g/cm3 (20℃ 760 Torr)
- Water Solubility
- almost transparency in hot Water
- pka
- 1.68 · 1.68±0.10(Predicted)
- form
- Powder
- color
- White to Almost white
- BRN
- 1811090 · 1811090
- InChIKey
- RAEOEMDZDMCHJA-UHFFFAOYSA-N
- SMILES
- OC(=O)CN(CCN(CCN(CC(O)=O)CC(O)=O)CC(O)=O)CCN(CC(O)=O)CC(O)=O
- CAS DataBase Reference
- 869 · 869-52-3(CAS DataBase Reference)
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 104 reports by companies from 5 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information
Chemical: 3,6,9,12-Tetraazatetradecanedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-
3,6,9,12-Tetraazatetradecanedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
Hazards SummaryAn irritant; [Alfa Aesar MSDS] See Hydroxyethylethylenediaminetriacetic acid and Cyclohexanediamine tetraacetic acid.
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- tsca
- TSCA listed
- hs_code
- 2922.49.4950
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
Chemistry & industry
Pharmacology
MeSH Pharmacological ClassificationChemicals that bind to and remove ions from solutions. Many chelating agents function through the formation of COORDINATION COMPLEXES with METALS.
Uses & manufacturing
General Manufacturing Information3,6,9,12-Tetraazatetradecanedioic acid, 3,6,9,12-tetrakis(carboxymethyl)-: ACTIVE
Applications
UsesTTHA is a complexonate with high affinity towards light rare earth elements (LREE), especially for La3+ in ternary mixtures and Y3+ in quinary mixtures[1].
Suppliers
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Related reactions
1 records
Compound notes
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