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Molecule
Diethyl Iminodiacetate
CAS: 6290-05-7 · C8H15NO4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 6290-05-7
- Molecular Formula
- C8H15NO4
- Molecular Mass
- 189.21 g/mol
Identifiers
CAS Registry Number
6290-05-7
SMILES
CCOC(=O)CNCC(=O)OCC
InChI Key
LJDNMOCAQVXVKY-UHFFFAOYSA-N
InChI
InChI=1S/C8H15NO4/c1-3-12-7(10)5-9-6-8(11)13-4-2/h9H,3-6H2,1-2H3
Names and Synonyms
- Diethyl Iminodiacetate Synonym
- Glycine, N-(2-ethoxy-2-oxoethyl)-, ethyl ester Synonym
- Acetic acid, iminodi-, diethyl ester Synonym
- Diethyl iminodiacetate Synonym
- Iminodiacetic acid diethyl ester Synonym
- N,N-Bis(ethoxycarbonylmethyl)amine Synonym
- N-(Ethoxycarbonylmethyl)glycine ethyl ester Synonym
- Diethyl iminobis(acetate) Synonym
- NSC 6950 Synonym
- [[(Ethoxycarbonyl)methyl]amino]acetic acid ethyl ester Synonym
- 66: PN: US20050107325 PAGE: 155 claimed protein Synonym
- Iminodiethyl diacetate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 189.21 g/mol | CAS Common Chemistry |
| 189.21099999999998 g/mol | RDKit | |
| 189.211 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0819 g/cm3 @ 18.5 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C(OCC)CNCC(=O)OCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H15NO4/c1-3-12-7(10)5-9-6-8(11)13-4-2/h9H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LJDNMOCAQVXVKY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diethyl iminodiacetate | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.63 Ų | RDKit |
| LogP | -0.29779999999999984 | RDKit |
| -0.2978 | RDKit | |
| Molar Refractivity | 46.13570000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 189.10010796 g/mol | RDKit |
| Boiling Point | 126-127 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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140
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100
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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 = 189.21 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H15NO4.
