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Molecule
Sebaconitrile
CAS: 1871-96-1 · C10H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 1871-96-1
- Molecular Formula
- C10H16N2
- Molecular Mass
- 164.25 g/mol
Identifiers
CAS Registry Number
1871-96-1
SMILES
N#CCCCCCCCCC#N
InChI Key
DFJYZCUIKPGCSG-UHFFFAOYSA-N
InChI
InChI=1S/C10H16N2/c11-9-7-5-3-1-2-4-6-8-10-12/h1-8H2
Names and Synonyms
- Sebaconitrile Common Name
- Decanedinitrile Synonym
- Sebaconitrile Synonym
- 1,8-Dicyanooctane Synonym
- NSC 39461 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 164.25 g/mol | CAS Common Chemistry |
| 164.252 g/mol | RDKit | |
| Density | 0.91 g/cm³ | CAS Common Chemistry |
| 0.913 g/cm3 @ 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 |
| 3.1544 | RDKit | |
| Molar Refractivity | 48.162000000000035 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.8 | RDKit |
| Exact Mass | 164.131348512 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 = 164.25 g/mol; density = 0.910 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C10H16N2.
