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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 Mass:
112.18 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
Key Properties
Boiling Point
170 °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 | 112.18 g/mol | CAS Common Chemistry |
| 112.176 g/mol | RDKit | |
| 112.10004838399999 g/mol | RDKit | |
| Boiling Point | 170 °C | CAS Common Chemistry |
| Canonical SMILES | N#CCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2/c1-3-8(4-2)6-5-7/h3-4,6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LVPZSMIBSMMLPI-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2-(Diethylamino)acetonitrile | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.03 Ų | RDKit |
| LogP | 0.85178 | RDKit |
| Molar Refractivity | 33.40099999999999 | RDKit |
