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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
Names and Synonyms:
Diethyl Iminodiacetate
Glycine, N-(2-ethoxy-2-oxoethyl)-, ethyl ester
Acetic acid, iminodi-, diethyl ester
Diethyl iminodiacetate
Iminodiacetic acid diethyl ester
N,N-Bis(ethoxycarbonylmethyl)amine
N-(Ethoxycarbonylmethyl)glycine ethyl ester
Diethyl iminobis(acetate)
NSC 6950
[[(Ethoxycarbonyl)methyl]amino]acetic acid ethyl ester
66: PN: US20050107325 PAGE: 155 claimed protein
Iminodiethyl diacetate
Identifiers:
SMILES:
CCOC(=O)CNCC(=O)OCC
InChI:
InChI=1S/C8H15NO4/c1-3-12-7(10)5-9-6-8(11)13-4-2/h9H,3-6H2,1-2H3
Key Properties
Boiling Point
126-127 °C @ Press: 13 Torr
CAS Common Chemistry
Density
1.08 g/cm³
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 | 189.21 g/mol | CAS Common Chemistry |
| 189.21099999999998 g/mol | RDKit | |
| 189.10010796 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.0819 g/cm3 @ Temp: 18.5 °C | CAS Common Chemistry | |
| Boiling Point | 126-127 °C @ Press: 13 Torr | 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 |
| Molar Refractivity | 46.13570000000002 | RDKit |
