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Ethylenediaminediacetic Acid
CAS: 5657-17-0 | C6H12N2O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
5657-17-0
Molecular Formula:
C6H12N2O4
Molecular Mass:
176.17 g/mol
Names and Synonyms:
Ethylenediaminediacetic Acid
Glycine, N,N′-1,2-ethanediylbis-
Glycine, N,N′-ethylenedi-
N,N′-1,2-Ethanediylbis[glycine]
N,N′-Ethylenediaminediacetic acid
Ethylenediiminodiacetic acid
EDDA
Acetic acid, 2,2′-(1,2-ethanediyldiimino)bis-
Ethylenediamine-N,N′-diacetic acid
Ethylenediaminediacetic acid
1,2-Bis(carboxymethylamino)ethane
N,N′-Ethylenediglycine
Ethylenediimino-N,N′-diacetic acid
1,2-Ethylenediamine-N,N′-diacetic acid
N,N′-Bis(carboxymethyl)ethylenediamine
2,2′-(Ethane-1,2-diylbis(azanediyl))diacetic acid
2-[2-(Carboxymethylamino)ethylamino]acetic acid
Identifiers:
SMILES:
O=C(O)CNCCNCC(=O)O
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)
Key Properties
Boiling Point
439 °C
CAS Common Chemistry
Melting Point
228 °C (decomp)
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 176.17 g/mol | CAS Common Chemistry |
| 176.172 g/mol | RDKit | |
| 176.079706864 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 |
| LogP | -1.665199999999999 | RDKit |
| Molar Refractivity | 41.011 | RDKit |
