Back to Search
N-Nitrosodiethylamine
CAS: 55-18-5 | C4H10N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
55-18-5
Molecular Formula:
C4H10N2O
Molecular Weight:
102.137 g/mol
Names and Synonyms:
N-Nitrosodiethylamine
NSC 132
NDEA
DEN (mutagen)
DEN
N-Nitroso-N,N-diethylamine
N,N-Diethylnitrosoamine
Diethylnitrosamide
N-Nitrosodiethylamine
Nitrosodiethylamine
Diethylnitrosoamine
Diethylnitrosamine
DENA
N-Ethyl-N-nitrosoethanamine
Diethylamine, N-nitroso-
Ethanamine, N-ethyl-N-nitroso-
Identifiers:
SMILES:
CCN(CC)N=O
InChI:
InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3
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 | 102.14 g/mol | Legacy Database |
| density | 0.94 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/N-Nitrosodiethylamine None | Legacy Database |
| cas-boiling-point | 175-177 °C None | Legacy Database |
| cas-canonical-smile | O=NN(CC)CC None | Legacy Database |
| cas-density | 0.9422 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=WBNQDOYYEUMPFS-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | <25 °C None | Legacy Database |
| cas-name | Diethylnitrosamine None | Legacy Database |
| wikipedia-name | N-Nitrosodiethylamine None | Legacy Database |
| LogP | 1.0095999999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 102.137 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 102.07931294 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.67 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 28.715999999999987 | RDKit |
