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Molecule
Octanedinitrile
CAS: 629-40-3 · C8H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 629-40-3
- Molecular Formula
- C8H12N2
- Molecular Mass
- 136.20 g/mol
Identifiers
CAS Registry Number
629-40-3
SMILES
N#CCCCCCCC#N
InChI Key
BTNXBLUGMAMSSH-UHFFFAOYSA-N
InChI
InChI=1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2
Names and Synonyms
- Octanedinitrile Common Name
- Octanedinitrile Synonym
- Suberonitrile Synonym
- 1,6-Dicyanohexane Synonym
- Suberic acid dinitrile Synonym
- D 7800-8 Synonym
- NSC 51242 Synonym
- Hexamethylene dicyanide Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 136.20 g/mol | CAS Common Chemistry |
| 136.198 g/mol | RDKit | |
| Density | 0.94 g/cm³ | CAS Common Chemistry |
| 0.940 g/cm3 @ 22 °C | CAS Common Chemistry | |
| Boiling Point | 185 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BTNXBLUGMAMSSH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -3.5 °C | CAS Common Chemistry |
| Name | Octanedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 2.3741600000000007 | RDKit |
| 2.3742 | RDKit | |
| Molar Refractivity | 38.928000000000004 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 136.100048384 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 = 136.20 g/mol; density = 0.940 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H12N2.
