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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 Weight:
136.198 g/mol
Names and Synonyms:
Octanedinitrile
Hexamethylene dicyanide
NSC 51242
D 7800-8
Suberic acid dinitrile
1,6-Dicyanohexane
Suberonitrile
Octanedinitrile
Identifiers:
SMILES:
N#CCCCCCCC#N
InChI:
InChI=1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2
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 |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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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
Physical Properties
Property | Value | Source |
---|---|---|
molecular_mass | 136.20 g/mol | Legacy Database |
density | 0.94 g/cm³ | Legacy Database |
cas-boiling-point | 185 °C None | Legacy Database |
cas-canonical-smile | N#CCCCCCCC#N None | Legacy Database |
cas-density | 0.940 g/cm3 @ Temp: 22 °C None | Legacy Database |
cas-inchi | InChI=1S/C8H12N2/c9-7-5-3-1-2-4-6-8-10/h1-6H2 None | Legacy Database |
cas-inchi-key | InChIKey=BTNXBLUGMAMSSH-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | -3.5 °C None | Legacy Database |
cas-name | Octanedinitrile None | Legacy Database |
LogP | 2.3741600000000007 | RDKit |
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 136.198 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 136.100048384 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 2 count | RDKit |
Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 5 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 0 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 47.58 Ų | RDKit |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 38.928000000000004 | RDKit |