Back to Search
Molecule
N-Nitrosodibutylamine
CAS: 924-16-3 · C8H18N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 924-16-3
- Molecular Formula
- C8H18N2O
- Molecular Mass
- 158.25 g/mol
Identifiers
CAS Registry Number
924-16-3
SMILES
CCCCN(CCCC)N=O
InChI Key
YGJHZCLPZAZIHH-UHFFFAOYSA-N
InChI
InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3
Names and Synonyms
- N-Nitrosodibutylamine Synonym
- 1-Butanamine, N-butyl-N-nitroso- Synonym
- Dibutylamine, N-nitroso- Synonym
- N-Butyl-N-nitroso-1-butanamine Synonym
- Dibutylnitrosamine Synonym
- Di-n-butylnitrosamine Synonym
- N-Nitrosodibutylamine Synonym
- N,N-Dibutylnitrosamine Synonym
- N-Nitrosodi-n-butylamine Synonym
- Nitrosodibutylamine Synonym
- N,N-Di-n-butylnitrosamine Synonym
- N-Nitroso-N-di-n-butylamine Synonym
- NSC 6830 Synonym
- NDBA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.25 g/mol | CAS Common Chemistry |
| 158.24499999999998 g/mol | RDKit | |
| 158.245 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9009 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | O=NN(CCCC)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YGJHZCLPZAZIHH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | <25 °C | CAS Common Chemistry |
| Name | N-Nitrosodibutylamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| 32.44 Ų | chempirical lib | |
| LogP | 2.570000000000001 | RDKit |
| 2.57 | RDKit | |
| Molar Refractivity | 47.184000000000026 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 158.141913196 g/mol | RDKit |
| Boiling Point | 116 °C @ 14 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
Convert
Quick conversion
MW = 158.25 g/mol; density = 0.900 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H18N2O.
