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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
Names and Synonyms:
Dodecanedinitrile
Dodecanedinitrile
Dodecanodinitrile
Decamethylenedinitrile
1,10-Dicyanodecane
1,12-Dodecanedinitrile
NSC 59852
Identifiers:
SMILES:
N#CCCCCCCCCCCC#N
InChI:
InChI=1S/C12H20N2/c13-11-9-7-5-3-1-2-4-6-8-10-12-14/h1-10H2
Key Properties
Boiling Point
156-157 °C @ Press: 2 Torr
CAS Common Chemistry
Melting Point
20.4 °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 | 192.31 g/mol | CAS Common Chemistry |
| 192.30599999999998 g/mol | RDKit | |
| 192.16264864 g/mol | RDKit | |
| Boiling Point | 156-157 °C @ Press: 2 Torr | CAS Common Chemistry |
| 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 |
| Molar Refractivity | 57.39600000000004 | RDKit |
