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Molecule
Dodecanedinitrile
CAS: 4543-66-2 · C12H20N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4543-66-2
- Molecular Formula
- C12H20N2
- Molecular Mass
- 192.31 g/mol
Identifiers
CAS Registry Number
4543-66-2
SMILES
N#CCCCCCCCCCCC#N
InChI Key
AVQYXBDAZWIFTO-UHFFFAOYSA-N
InChI
InChI=1S/C12H20N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-10H2
Names and Synonyms
- Dodecanedinitrile Common Name
- Dodecanedinitrile Synonym
- Dodecanodinitrile Synonym
- Decamethylenedinitrile Synonym
- 1,10-Dicyanodecane Synonym
- 1,12-Dodecanedinitrile Synonym
- NSC 59852 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 192.31 g/mol | CAS Common Chemistry |
| 192.30599999999998 g/mol | RDKit | |
| 192.306 g/mol | RDKit | |
| Canonical SMILES | N#CCCCCCCCCCCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C12H20N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-10H2 | CAS Common Chemistry |
| InChI Key | InChIKey=AVQYXBDAZWIFTO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 20.4 °C | CAS Common Chemistry |
| Name | Dodecanedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 9 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 3.934560000000003 | RDKit |
| 3.9346 | RDKit | |
| Molar Refractivity | 57.39600000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8333 | RDKit |
| 0.83 | chempirical lib | |
| Exact Mass | 192.16264864 g/mol | RDKit |
| Boiling Point | 156-157 °C @ 2 Torr | CAS Common Chemistry |
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 = 192.31 g/mol. Edit any field — others recompute live.
