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Molecule
1,2-Diaminopropane-N,N,N′,N′-Tetraacetic Acid
CAS: 4408-81-5 · C11H18N2O8
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4408-81-5
- Molecular Formula
- C11H18N2O8
- Molecular Mass
- 306.27 g/mol
Identifiers
CAS Registry Number
4408-81-5
SMILES
CC(CN(CC(=O)O)CC(=O)O)N(CC(=O)O)CC(=O)O
InChI Key
XNCSCQSQSGDGES-UHFFFAOYSA-N
InChI
InChI=1S/C11H18N2O8/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21)
Names and Synonyms
- 1,2-Diaminopropane-N,N,N′,N′-Tetraacetic Acid Synonym
- Glycine, N,N′-(1-methyl-1,2-ethanediyl)bis[N-(carboxymethyl)- Synonym
- Acetic acid, (propylenedinitrilo)tetra- Synonym
- N,N′-(1-Methyl-1,2-ethanediyl)bis[N-(carboxymethyl)glycine] Synonym
- 1,2-Diaminopropanetetraacetic acid Synonym
- 1,2-Propylenediaminetetraacetic acid Synonym
- 1,2-Diaminopropane-N,N,N′,N′-tetraacetic acid Synonym
- 1,2-Propylenediamine-N,N,N′,N′-tetraacetic acid Synonym
- Trilon FS Synonym
- (±)-1,2-Diaminopropanetetraacetic acid Synonym
- DL-Propylenediaminetetraacetic acid Synonym
- 1,2-Diaminopropanetetraacetate Synonym
- Dissolvine P Synonym
- Methyl-EDTA Synonym
- Dissolvine PDZ Synonym
- Propylene-1,2-diaminetetraacetic acid Synonym
- 1,2-Propanediaminetetraacetic acid Synonym
- MeEDTA Synonym
- 2,2′,2′′,2′′′-(1,2-Propanediyldinitrilo)tetraacetic acid Synonym
- Propylenediamine-N,N,N′,N′-tetraacetic acid Synonym
- 2-[2-[Bis(carboxymethyl)amino]propyl-(carboxymethyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 306.27 g/mol | CAS Common Chemistry |
| 306.271 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CC(N(CC(=O)O)CC(=O)O)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H18N2O8/c1-7(13(5-10(18)19)6-11(20)21)2-12(3-8(14)15)4-9(16)17/h7H,2-6H2,1H3,(H,14,15)(H,16,17)(H,18,19)(H,20,21) | CAS Common Chemistry |
| InChI Key | InChIKey=XNCSCQSQSGDGES-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 236 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 1,2-Diaminopropane-N,N,N′,N′-tetraacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 11 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 155.68 Ų | RDKit |
| 155.22 Ų | chempirical lib | |
| LogP | -1.6826999999999963 | RDKit |
| -1.6827 | RDKit | |
| Molar Refractivity | 68.01820000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6364 | RDKit |
| 0.64 | chempirical lib | |
| Exact Mass | 306.10631553599995 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 306.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H18N2O8.
