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Molecule
N-Nitrosodipropylamine
CAS: 621-64-7 · C6H14N2O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 621-64-7
- Molecular Formula
- C6H14N2O
- Molecular Mass
- 130.19 g/mol
Identifiers
CAS Registry Number
621-64-7
SMILES
CCCN(CCC)N=O
InChI Key
YLKFDHTUAUWZPQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3
Names and Synonyms
- N-Nitrosodipropylamine Synonym
- 1-Propanamine, N-nitroso-N-propyl- Synonym
- Dipropylamine, N-nitroso- Synonym
- N-Nitroso-N-propyl-1-propanamine Synonym
- N-Nitrosodipropylamine Synonym
- Dipropylnitrosamine Synonym
- N,N-Dipropylnitrosamine Synonym
- N-Nitroso-N-di-n-propylamine Synonym
- N-Nitrosodi-n-propylamine Synonym
- NSC 133 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 130.19 g/mol | CAS Common Chemistry |
| 130.191 g/mol | RDKit | |
| Density | 0.92 g/cm³ | CAS Common Chemistry |
| 0.9160 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 206 °C | CAS Common Chemistry |
| Canonical SMILES | O=NN(CCC)CCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H14N2O/c1-3-5-8(7-9)6-4-2/h3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YLKFDHTUAUWZPQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N-Nitrosodipropylamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 32.67 Ų | RDKit |
| 32.44 Ų | chempirical lib | |
| LogP | 1.7898 | RDKit |
| Molar Refractivity | 37.95 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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Quick conversion
MW = 130.19 g/mol; density = 0.920 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H14N2O.
