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Molecule
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 Mass
- 134.14 g/mol
Identifiers
CAS Registry Number
1116-54-7
SMILES
O=NN(CCO)CCO
InChI Key
YFCDLVPYFMHRQZ-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2
Names and Synonyms
- N-Nitrosodiethanolamine Common Name
- Ethanol, 2,2′-(nitrosoimino)bis- Synonym
- Ethanol, 2,2′-nitrosiminodi- Synonym
- 2,2′-(Nitrosoimino)bis[ethanol] Synonym
- Diethanolnitrosamine Synonym
- N-Nitrosodiethanolamine Synonym
- Nitrosodiethanolamine Synonym
- N,N-Diethanolnitrosamine Synonym
- N-Nitrosobis(2-hydroxyethyl)amine Synonym
- NDELA Synonym
- 2-[(2-Hydroxyethyl)(nitroso)amino]ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 134.14 g/mol | CAS Common Chemistry |
| 134.13500000000002 g/mol | RDKit | |
| 134.135 g/mol | RDKit | |
| Canonical SMILES | O=NN(CCO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2O3/c7-3-1-6(5-9)2-4-8/h7-8H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YFCDLVPYFMHRQZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 200 °C (decomp) | CAS Common Chemistry |
| Name | N-Nitrosodiethanolamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 73.13000000000001 Ų | RDKit |
| 73.13 Ų | RDKit | |
| 72.9 Ų | chempirical lib | |
| LogP | -1.0455999999999999 | RDKit |
| -1.0456 | RDKit | |
| Molar Refractivity | 31.539599999999986 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 134.06914218 g/mol | RDKit |
| Boiling Point | 114 °C @ 1.4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 134.14 g/mol. Edit any field — others recompute live.
