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Molecule
Nitrosodiisopropylamine
CAS: 601-77-4 · C6H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 601-77-4
- Molecular Formula
- C6H14N2O
- Molecular Mass
- 130.19 g/mol
Identifiers
CAS Registry Number
601-77-4
SMILES
CC(C)N(N=O)C(C)C
InChI Key
AUIKJTGFPFLMFP-UHFFFAOYSA-N
InChI
InChI=1S/C6H14N2O/c1-5(2)8(7-9)6(3)4/h5-6H,1-4H3
Names and Synonyms
- Nitrosodiisopropylamine Synonym
- 2-Propanamine, N-(1-methylethyl)-N-nitroso- Synonym
- Diethylamine, 1,1′-dimethyl-N-nitroso- Synonym
- N-(1-Methylethyl)-N-nitroso-2-propanamine Synonym
- N-Nitrosodiisopropylamine Synonym
- Diisopropylnitrosamine Synonym
- Diisopropyl-N-nitrosamine Synonym
- Nitrosodiisopropylamine Synonym
- NSC 336 Synonym
- N-Nitrodiisopropylamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.19 g/mol | CAS Common Chemistry |
| 130.19099999999997 g/mol | RDKit | |
| 130.191 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 |
| 32.44 Ų | chempirical lib | |
| LogP | 1.7866 | RDKit |
| Molar Refractivity | 37.906000000000006 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 130.110613068 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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MW = 130.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14N2O.
