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Nitrosodiisopropylamine
CAS: 601-77-4 | C6H14N2O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
601-77-4
Molecular Formula:
C6H14N2O
Molecular Weight:
130.19099999999997 g/mol
Names and Synonyms:
Nitrosodiisopropylamine
2-Propanamine, N-(1-methylethyl)-N-nitroso-
Diethylamine, 1,1′-dimethyl-N-nitroso-
N-(1-Methylethyl)-N-nitroso-2-propanamine
N-Nitrosodiisopropylamine
Diisopropylnitrosamine
Diisopropyl-N-nitrosamine
Nitrosodiisopropylamine
NSC 336
N-Nitrodiisopropylamine
Identifiers:
SMILES:
CC(C)N(N=O)C(C)C
InChI:
InChI=1S/C6H14N2O/c1-5(2)8(7-9)6(3)4/h5-6H,1-4H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 130.19099999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 130.110613068 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.7866 | RDKit |
| molecular_mass | 130.19 g/mol | Legacy Database |
| cas-boiling-point | 194.5 °C None | Legacy Database |
| cas-canonical-smile | O=NN(C(C)C)C(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H14N2O/c1-5(2)8(7-9)6(3)4/h5-6H,1-4H3 None | Legacy Database |
| cas-inchi-key | InChIKey=AUIKJTGFPFLMFP-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 48 °C None | Legacy Database |
| cas-name | Nitrosodiisopropylamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 37.906000000000006 | RDKit |
