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N-Nitrosodiethanolamine
CAS: 1116-54-7 | C4H10N2O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1116-54-7
Molecular Formula:
C4H10N2O3
Molecular Weight:
134.13500000000002 g/mol
Names and Synonyms:
N-Nitrosodiethanolamine
2-[(2-Hydroxyethyl)(nitroso)amino]ethan-1-ol
NDELA
N-Nitrosobis(2-hydroxyethyl)amine
N,N-Diethanolnitrosamine
Nitrosodiethanolamine
N-Nitrosodiethanolamine
Diethanolnitrosamine
2,2′-(Nitrosoimino)bis[ethanol]
Ethanol, 2,2′-nitrosiminodi-
Ethanol, 2,2′-(nitrosoimino)bis-
Identifiers:
SMILES:
O=NN(CCO)CCO
InChI:
InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 134.14 g/mol | Legacy Database |
| cas-boiling-point | 114 °C @ Press: 1.4 Torr None | Legacy Database |
| cas-canonical-smile | O=NN(CCO)CCO None | Legacy Database |
| cas-inchi | InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=YFCDLVPYFMHRQZ-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 200 °C (decomp) None | Legacy Database |
| cas-name | N-Nitrosodiethanolamine None | Legacy Database |
| LogP | -1.0455999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 134.13500000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 134.06914218 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 4 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 73.13000000000001 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.539599999999986 | RDKit |
