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(Dimethylamino)Acetonitrile
CAS: 926-64-7 | C4H8N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
926-64-7
Molecular Formula:
C4H8N2
Molecular Mass:
84.12 g/mol
Names and Synonyms:
(Dimethylamino)Acetonitrile
Acetonitrile, 2-(dimethylamino)-
Acetonitrile, (dimethylamino)-
Glycinonitrile, N,N-dimethyl-
2-(Dimethylamino)acetonitrile
Dimethylcyanomethylamine
N-(Cyanomethyl)dimethylamine
(Dimethylamino)acetonitrile
NSC 148364
Identifiers:
SMILES:
CN(C)CC#N
InChI:
InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3
Key Properties
Boiling Point
137.5 °C
CAS Common Chemistry
Melting Point
135-138 °C
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 | 84.12 g/mol | CAS Common Chemistry |
| 84.122 g/mol | RDKit | |
| 84.06874825599999 g/mol | RDKit | |
| Boiling Point | 137.5 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C4H8N2/c1-6(2)4-3-5/h4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=PLXBWEPPAAQASG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135-138 °C | CAS Common Chemistry |
| Name | (Dimethylamino)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 0.07157999999999998 | RDKit |
| Molar Refractivity | 24.16699999999999 | RDKit |
