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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
Names and Synonyms:
N-Nitrosodibutylamine
1-Butanamine, N-butyl-N-nitroso-
Dibutylamine, N-nitroso-
N-Butyl-N-nitroso-1-butanamine
Dibutylnitrosamine
Di-n-butylnitrosamine
N-Nitrosodibutylamine
N,N-Dibutylnitrosamine
N-Nitrosodi-n-butylamine
Nitrosodibutylamine
N,N-Di-n-butylnitrosamine
N-Nitroso-N-di-n-butylamine
NSC 6830
NDBA
Identifiers:
SMILES:
CCCCN(CCCC)N=O
InChI:
InChI=1S/C8H18N2O/c1-3-5-7-10(9-11)8-6-4-2/h3-8H2,1-2H3
Key Properties
Boiling Point
116 °C @ Press: 14 Torr
CAS Common Chemistry
Melting Point
<25 °C
CAS Common Chemistry
Density
0.90 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 158.25 g/mol | CAS Common Chemistry |
| 158.24499999999998 g/mol | RDKit | |
| 158.141913196 g/mol | RDKit | |
| Density | 0.90 g/cm³ | CAS Common Chemistry |
| 0.9009 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 116 °C @ Press: 14 Torr | 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 |
| LogP | 2.570000000000001 | RDKit |
| Molar Refractivity | 47.184000000000026 | RDKit |
