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N,N′-Diacetylethylenediamine
CAS: 871-78-3 | C6H12N2O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
871-78-3
Molecular Formula:
C6H12N2O2
Molecular Mass:
144.17 g/mol
Names and Synonyms:
N,N′-Diacetylethylenediamine
Acetamide, N,N′-1,2-ethanediylbis-
Acetamide, N,N′-ethylenebis-
N,N′-1,2-Ethanediylbis[acetamide]
1,2-Ethanediamine, N,N′-diacetyl-
N,N′-Diacetylethylenediamine
N,N′-Ethylenebisacetamide
Diacetylethylenediamine
1,2-Diacetamidoethane
N-[2-(Acetylamino)ethylene]acetamide
NSC 603
1,2-Ethylene bisacetamide
1,2-Bis(acetylamino)ethane
Identifiers:
SMILES:
CC(O)=NCCN=C(C)O
InChI:
InChI=1S/C6H12N2O2/c1-5(9)7-3-4-8-6(2)10/h3-4H2,1-2H3,(H,7,9)(H,8,10)
Key Properties
Boiling Point
200 °C @ Press: 2.5 Torr
CAS Common Chemistry
Melting Point
175 °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 | 144.17 g/mol | CAS Common Chemistry |
| 144.174 g/mol | RDKit | |
| 144.089877624 g/mol | RDKit | |
| Boiling Point | 200 °C @ Press: 2.5 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(NCCNC(=O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H12N2O2/c1-5(9)7-3-4-8-6(2)10/h3-4H2,1-2H3,(H,7,9)(H,8,10) | CAS Common Chemistry |
| InChI Key | InChIKey=WNYIBZHOMJZDKN-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 175 °C | CAS Common Chemistry |
| Name | N,N′-Diacetylethylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 65.18 Ų | RDKit |
| LogP | 0.9392 | RDKit |
| Molar Refractivity | 41.209600000000016 | RDKit |
