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Molecule
(2-Hydroxyethyl)Iminodiacetic Acid
CAS: 93-62-9 · C6H11NO5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 93-62-9
- Molecular Formula
- C6H11NO5
- Molecular Mass
- 177.16 g/mol
Identifiers
CAS Registry Number
93-62-9
SMILES
O=C(O)CN(CCO)CC(=O)O
InChI Key
JYXGIOKAKDAARW-UHFFFAOYSA-N
InChI
InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12)
Names and Synonyms
- (2-Hydroxyethyl)Iminodiacetic Acid Synonym
- Glycine, N-(carboxymethyl)-N-(2-hydroxyethyl)- Synonym
- Acetic acid, [(2-hydroxyethyl)imino]di- Synonym
- N-(Carboxymethyl)-N-(2-hydroxyethyl)glycine Synonym
- N-(2-Hydroxyethyl)iminodiacetic acid Synonym
- [(β-Hydroxyethyl)imino]diacetic acid Synonym
- (2-Hydroxyethyl)iminodiacetic acid Synonym
- HEIDA Synonym
- N-(β-Hydroxyethyl)iminodiacetic acid Synonym
- Ethanolamine-N,N-diacetic acid Synonym
- HIMDA Synonym
- NSC 18474 Synonym
- Chelest EA Synonym
- Ethanoldiglycine Synonym
- HIDA Synonym
- Ethanoldiglycinic acid Synonym
- 2-[(Carboxymethyl)(2-hydroxyethyl)amino]acetic acid Synonym
- 2-[Carboxymethyl(2-hydroxyethyl)amino]acetic acid Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 177.16 g/mol | CAS Common Chemistry |
| 177.15599999999998 g/mol | RDKit | |
| 177.156 g/mol | RDKit | |
| Canonical SMILES | O=C(O)CN(CC(=O)O)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C6H11NO5/c8-2-1-7(3-5(9)10)4-6(11)12/h8H,1-4H2,(H,9,10)(H,11,12) | CAS Common Chemistry |
| InChI Key | InChIKey=JYXGIOKAKDAARW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 170-172 °C | CAS Common Chemistry |
| Name | (2-Hydroxyethyl)iminodiacetic acid | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 98.07000000000001 Ų | RDKit |
| 98.07 Ų | RDKit | |
| 97.84 Ų | chempirical lib | |
| LogP | -1.5500999999999991 | RDKit |
| -1.5501 | RDKit | |
| Molar Refractivity | 38.7974 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 177.063722452 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 177.16 g/mol. Edit any field — others recompute live.
