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Molecule
Ethylenediaminediacetic Acid
CAS: 5657-17-0 · C6H12N2O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5657-17-0
- Molecular Formula
- C6H12N2O4
- Molecular Mass
- 176.17 g/mol
Identifiers
CAS Registry Number
5657-17-0
SMILES
O=C(O)CNCCNCC(=O)O
InChI Key
IFQUWYZCAGRUJN-UHFFFAOYSA-N
InChI
InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12)
Names and Synonyms
- Ethylenediaminediacetic Acid Synonym
- Glycine, N,N′-1,2-ethanediylbis- Synonym
- Glycine, N,N′-ethylenedi- Synonym
- N,N′-1,2-Ethanediylbis[glycine] Synonym
- N,N′-Ethylenediaminediacetic acid Synonym
- Ethylenediiminodiacetic acid Synonym
- EDDA Synonym
- Acetic acid, 2,2′-(1,2-ethanediyldiimino)bis- Synonym
- Ethylenediamine-N,N′-diacetic acid Synonym
- Ethylenediaminediacetic acid Synonym
- 1,2-Bis(carboxymethylamino)ethane Synonym
- N,N′-Ethylenediglycine Synonym
- Ethylenediimino-N,N′-diacetic acid Synonym
- 1,2-Ethylenediamine-N,N′-diacetic acid Synonym
- N,N′-Bis(carboxymethyl)ethylenediamine Synonym
- 2,2′-(Ethane-1,2-diylbis(azanediyl))diacetic acid Synonym
- 2-[2-(Carboxymethylamino)ethylamino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.172 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethylenediaminediacetic_acid | CAS Common Chemistry |
| Boiling Point | 439 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(O)CNCCNCC(=O)O | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O4/c9-5(10)3-7-1-2-8-4-6(11)12/h7-8H,1-4H2,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=IFQUWYZCAGRUJN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 228 °C (decomp) | CAS Common Chemistry |
| Name | Ethylenediaminediacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 98.66000000000001 Ų | RDKit |
| 98.66 Ų | RDKit | |
| LogP | -1.665199999999999 | RDKit |
| -1.6652 | RDKit | |
| Molar Refractivity | 41.011 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 176.079706864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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120
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40
20
0 ppm
| 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.
External Resources
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MW = 176.17 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12N2O4.
