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2-(Diethylamino)Acetonitrile
CAS: 3010-02-4 | C6H12N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3010-02-4
Molecular Formula:
C6H12N2
Molecular Weight:
112.176 g/mol
Names and Synonyms:
2-(Diethylamino)Acetonitrile
Acetonitrile, 2-(diethylamino)-
Acetonitrile, (diethylamino)-
Glycinonitrile, N,N-diethyl-
2-(Diethylamino)acetonitrile
N,N-Diethylaminoacetonitrile
Diethylaminoacetonitrile
NSC 15878
Identifiers:
SMILES:
CCN(CC)CC#N
InChI:
InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 112.176 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 112.10004838399999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 27.03 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.85178 | RDKit |
| molecular_mass | 112.18 g/mol | Legacy Database |
| cas-boiling-point | 170 °C None | Legacy Database |
| cas-canonical-smile | N#CCN(CC)CC None | Legacy Database |
| cas-inchi | InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LVPZSMIBSMMLPI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-(Diethylamino)acetonitrile None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.40099999999999 | RDKit |
