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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 Mass:
94.12 g/mol
Names and Synonyms:
Glutaronitrile
Pentanedinitrile
Glutaronitrile
Glutaric acid dinitrile
1,3-Dicyanopropane
Glutarodinitrile
Glutaric dinitrile
1,5-Pentanedinitrile
NSC 3807
Identifiers:
SMILES:
N#CCCCC#N
InChI:
InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2
Key Properties
Boiling Point
286 °C
CAS Common Chemistry
Melting Point
-29 °C
CAS Common Chemistry
Density
0.98 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 | 94.12 g/mol | CAS Common Chemistry |
| 94.117 g/mol | RDKit | |
| 94.053098192 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.97930 g/cm3 @ Temp: 30 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Glutaronitrile | CAS Common Chemistry |
| Boiling Point | 286 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCCCC#N | CAS Common Chemistry |
| InChI | InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZTOMUSMDRMJOTH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -29 °C | CAS Common Chemistry |
| Name | Glutaronitrile | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 1.20386 | RDKit |
| Molar Refractivity | 25.07699999999999 | RDKit |
