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Molecule
Triethylenetetraminehexaacetic Acid
CAS: 869-52-3 · C18H30N4O12
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 869-52-3
- Molecular Formula
- C18H30N4O12
- Molecular Mass
- 494.45 g/mol
Identifiers
CAS Registry Number
869-52-3
SMILES
O=C(O)CN(CCN(CCN(CC(=O)O)CC(=O)O)CC(=O)O)CCN(CC(=O)O)CC(=O)O
InChI Key
RAEOEMDZDMCHJA-UHFFFAOYSA-N
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)
Names and Synonyms
- Triethylenetetraminehexaacetic Acid Common Name
- 3,6,9,12-Tetraazatetradecanedioic acid, 3,6,9,12-tetrakis(carboxymethyl)- Synonym
- Glycine, N,N′-ethylenebis[N-[2-[bis(carboxymethyl)amino]ethyl]- Synonym
- Acetic acid, [ethylenebis[[(carboxymethyl)imino]ethylenenitrilo]]tetra- Synonym
- 3,6,9,12-Tetrakis(carboxymethyl)-3,6,9,12-tetraazatetradecanedioic acid Synonym
- [Ethylenebis[[(carboxymethyl)imino]ethylenenitrilo]]tetraacetic acid Synonym
- TTHA Synonym
- Triethylenetetraminehexaacetic acid Synonym
- Triethylenetetramine-N,N,N′,N′′,N′′′,N′′′-hexaacetic acid Synonym
- (Triethylenetetraamino)hexaacetic acid Synonym
- Triethylenetetramine hexaacetic acid Synonym
- 2-[2-[Bis(carboxymethyl)amino]ethyl-[2-[2-[bis(carboxymethyl)amino]ethyl-(carboxymethyl)amino]ethyl]amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 494.45 g/mol | CAS Common Chemistry |
| 494.45400000000035 g/mol | RDKit | |
| 494.454 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CCN(CC(=O)O)CC(=O)O | CAS Common Chemistry |
| 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) | CAS Common Chemistry |
| InChI Key | InChIKey=RAEOEMDZDMCHJA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 222-224 °C (decomp) | CAS Common Chemistry |
| Name | Triethylenetetraminehexaacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 34 | RDKit |
| Hydrogen Bond Acceptors | 10 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 21 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 236.76 Ų | RDKit |
| 235.84 Ų | chempirical lib | |
| LogP | -3.297999999999991 | RDKit |
| -3.298 | RDKit | |
| Molar Refractivity | 111.5748000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 494.18602239999984 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 494.45 g/mol. Edit any field — others recompute live.
