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Sebaconitrile
CAS: 1871-96-1 | C10H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1871-96-1
Molecular Formula:
C10H16N2
Molecular Mass:
164.25 g/mol
Names and Synonyms:
Sebaconitrile
Decanedinitrile
Sebaconitrile
1,8-Dicyanooctane
NSC 39461
Identifiers:
SMILES:
N#CCCCCCCCCC#N
InChI:
InChI=1S/C10H16N2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-8H2
Key Properties
Boiling Point
204 °C
CAS Common Chemistry
Melting Point
8.03 °C @ Solvent: Ethanol
CAS Common Chemistry
Density
0.91 g/cm³
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 | 164.25 g/mol | CAS Common Chemistry |
| 164.252 g/mol | RDKit | |
| 164.131348512 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.913 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 204 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCCCCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C10H16N2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-8H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DFJYZCUIKPGCSG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 8.03 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | Sebaconitrile | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 3.1543600000000014 | RDKit |
| Molar Refractivity | 48.162000000000035 | RDKit |
