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Molecule
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 Mass
- 102.14 g/mol
Identifiers
CAS Registry Number
55-18-5
SMILES
CCN(CC)N=O
InChI Key
WBNQDOYYEUMPFS-UHFFFAOYSA-N
InChI
InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3
Names and Synonyms
- N-Nitrosodiethylamine Common Name
- Ethanamine, N-ethyl-N-nitroso- Synonym
- Diethylamine, N-nitroso- Synonym
- N-Ethyl-N-nitrosoethanamine Synonym
- DENA Synonym
- Diethylnitrosamine Synonym
- Diethylnitrosoamine Synonym
- Nitrosodiethylamine Synonym
- N-Nitrosodiethylamine Synonym
- Diethylnitrosamide Synonym
- N,N-Diethylnitrosoamine Synonym
- N-Nitroso-N,N-diethylamine Synonym
- DEN Synonym
- DEN (mutagen) Synonym
- NDEA Synonym
- NSC 132 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.14 g/mol | CAS Common Chemistry |
| 102.137 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.9422 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/N-Nitrosodiethylamine | CAS Common Chemistry |
| Boiling Point | 175-177 °C | CAS Common Chemistry |
| Canonical SMILES | O=NN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C4H10N2O/c1-3-6(4-2)5-7/h3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WBNQDOYYEUMPFS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | Diethylnitrosamine | CAS Common Chemistry |
| N-Nitrosodiethylamine | CAS Common Chemistry | |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| 32.44 Ų | chempirical lib | |
| LogP | 1.0095999999999998 | RDKit |
| 1.0096 | RDKit | |
| Molar Refractivity | 28.715999999999987 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 102.07931294 g/mol | RDKit |
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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Quick conversion
MW = 102.14 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H10N2O.
