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3-Hexenedinitrile
CAS: 1119-85-3 | C6H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1119-85-3
Molecular Formula:
C6H6N2
Molecular Weight:
106.128 g/mol
Names and Synonyms:
3-Hexenedinitrile
NSC 11685
1,4-Dicyano-2-butene
β-Hydromucononitrile
3-Hexenedinitrile
Identifiers:
SMILES:
N#CCC=CCC#N
InChI:
InChI=1S/C6H6N2/c7-5-3-1-2-4-6-8/h1-2H,3-4H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 106.13 g/mol | Legacy Database |
| cas-boiling-point | 135-140 °C @ Press: 3 Torr None | Legacy Database |
| cas-canonical-smile | N#CCC=CCC#N None | Legacy Database |
| cas-inchi | InChI=1S/C6H6N2/c7-5-3-1-2-4-6-8/h1-2H,3-4H2 None | Legacy Database |
| cas-inchi-key | InChIKey=BSVZXPLUMFUWHW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 74-76 °C None | Legacy Database |
| cas-name | 3-Hexenedinitrile None | Legacy Database |
| LogP | 1.36996 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 106.128 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 106.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 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 | 29.599999999999994 | RDKit |
