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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 Mass:
130.19 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
Key Properties
Boiling Point
194.5 °C
CAS Common Chemistry
Melting Point
48 °C
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 | 130.19 g/mol | CAS Common Chemistry |
| 130.19099999999997 g/mol | RDKit | |
| 130.110613068 g/mol | RDKit | |
| Boiling Point | 194.5 °C | CAS Common Chemistry |
| Canonical SMILES | O=NN(C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2O/c1-5(2)8(7-9)6(3)4/h5-6H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=AUIKJTGFPFLMFP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 48 °C | CAS Common Chemistry |
| Name | Nitrosodiisopropylamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 |
| LogP | 1.7866 | RDKit |
| Molar Refractivity | 37.906000000000006 | RDKit |
