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Glutaronitrile
CAS: 544-13-8 | C5H6N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
544-13-8
Molecular Formula:
C5H6N2
Molecular Weight:
94.117 g/mol
Names and Synonyms:
Glutaronitrile
Common Name
NSC 3807
Synonym
1,5-Pentanedinitrile
Synonym
Glutaric dinitrile
Synonym
Glutarodinitrile
Synonym
1,3-Dicyanopropane
Synonym
Glutaric acid dinitrile
Synonym
Glutaronitrile
Synonym
Pentanedinitrile
Synonym
Identifiers:
SMILES:
N#CCCCC#N
InChI:
InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2
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 | 94.12 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Glutaronitrile None | Legacy Database |
| cas-boiling-point | 286 °C None | Legacy Database |
| cas-canonical-smile | N#CCCCC#N None | Legacy Database |
| cas-density | 0.97930 g/cm3 @ Temp: 30 °C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=ZTOMUSMDRMJOTH-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -29 °C None | Legacy Database |
| cas-name | Glutaronitrile None | Legacy Database |
| wikipedia-name | Glutaronitrile None | Legacy Database |
| LogP | 1.20386 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 94.117 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 94.053098192 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 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 | 25.07699999999999 | RDKit |