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Molecule
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
Identifiers
CAS Registry Number
544-13-8
SMILES
N#CCCCC#N
InChI Key
ZTOMUSMDRMJOTH-UHFFFAOYSA-N
InChI
InChI=1S/C5H6N2/c6-4-2-1-3-5-7/h1-3H2
Names and Synonyms
- Glutaronitrile Common Name
- Pentanedinitrile Synonym
- Glutaronitrile Synonym
- Glutaric acid dinitrile Synonym
- 1,3-Dicyanopropane Synonym
- Glutarodinitrile Synonym
- Glutaric dinitrile Synonym
- 1,5-Pentanedinitrile Synonym
- NSC 3807 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 94.12 g/mol | CAS Common Chemistry |
| 94.117 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.97930 g/cm3 @ 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 |
| 1.2039 | RDKit | |
| Molar Refractivity | 25.07699999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6 | RDKit |
| Exact Mass | 94.053098192 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
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MW = 94.12 g/mol; density = 0.980 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6N2.
