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Pimelonitrile
CAS: 646-20-8 | C7H10N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
646-20-8
Molecular Formula:
C7H10N2
Molecular Mass:
122.17 g/mol
Names and Synonyms:
Pimelonitrile
Heptanedinitrile
Pimelonitrile
Pimelic acid dinitrile
1,5-Dicyanopentane
NSC 5392
1,7-Heptanedinitrile
Identifiers:
SMILES:
N#CCCCCCC#N
InChI:
InChI=1S/C7H10N2/c8-6-4-2-1-3-5-7-9/h1-5H2
Key Properties
Boiling Point
155 °C
CAS Common Chemistry
Melting Point
-31.4 °C
CAS Common Chemistry
Density
0.95 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 122.17 g/mol | CAS Common Chemistry |
| 122.171 g/mol | RDKit | |
| 122.08439831999999 g/mol | RDKit | |
| Density | 0.95 g/cm³ | CAS Common Chemistry |
| 0.95070 g/cm3 @ Temp: 15 °C | CAS Common Chemistry | |
| Boiling Point | 155 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCCCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C7H10N2/c8-6-4-2-1-3-5-7-9/h1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=LLEVMYXEJUDBTA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -31.4 °C | CAS Common Chemistry |
| Name | Pimelonitrile | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 47.58 Ų | RDKit |
| LogP | 1.98406 | RDKit |
| Molar Refractivity | 34.31099999999999 | RDKit |
