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Molecule
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 Mass
- 106.13 g/mol
Identifiers
CAS Registry Number
1119-85-3
SMILES
N#CCC=CCC#N
InChI Key
BSVZXPLUMFUWHW-UHFFFAOYSA-N
InChI
InChI=1S/C6H6N2/c7-5-3-1-2-4-6-8/h1-2H,3-4H2
Names and Synonyms
- 3-Hexenedinitrile Systematic Name
- 3-Hexenedinitrile Synonym
- β-Hydromucononitrile Synonym
- 1,4-Dicyano-2-butene Synonym
- NSC 11685 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 106.13 g/mol | CAS Common Chemistry |
| 106.128 g/mol | RDKit | |
| Canonical SMILES | N#CCC=CCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C6H6N2/c7-5-3-1-2-4-6-8/h1-2H,3-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BSVZXPLUMFUWHW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 74-76 °C | CAS Common Chemistry |
| Name | 3-Hexenedinitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.36996 | RDKit |
| 1.37 | RDKit | |
| Molar Refractivity | 29.599999999999994 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3333 | RDKit |
| 0.33 | chempirical lib | |
| Exact Mass | 106.053098192 g/mol | RDKit |
| Boiling Point | 135-140 °C @ 3 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 106.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6N2.
