Back to Search
Diethylenetriamine
CAS: 111-40-0 | C4H13N3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-40-0
Molecular Formula:
C4H13N3
Molecular Weight:
103.16900000000001 g/mol
Names and Synonyms:
Diethylenetriamine
Aradur HY 950BR
D 1551
Amosil 4H
N1-(2-Aminoethyl)ethane-1,2-diamine
Epikure 3223
FS-B 412
ChS-P 11
D 93856
3-Azapentanediyl-1,5-diamine
P 11
P 11 (crosslinking agent)
Epicure 3290
JER-T
JER Cure T
Epicure 3223
NCI 138881
NSC 446
DETA
Epicure T
Epon 3223
Ancamine DETA
H 9506
DEH 20
2-(2-Aminoethylamino)ethylamine
2,2′-Iminobis(ethanamine)
N-(2-Aminoethyl)ethylenediamine
ChS-P 1
N-(2-Aminoethyl)-1,2-ethanediamine
1,5-Diamino-3-azapentane
1,4,7-Triazaheptane
N,N-Bis(2-aminoethyl)amine
Bis(2-aminoethyl)amine
2,2′-Diaminodiethylamine
Bis(β-aminoethyl)amine
3-Azapentane-1,5-diamine
N1-(2-Aminoethyl)-1,2-ethanediamine
1,2-Ethanediamine, N-(2-aminoethyl)-
Diethylenetriamine
1,2-Ethanediamine, N1-(2-aminoethyl)-
Identifiers:
SMILES:
NCCNCCN
InChI:
InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
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 | 103.16900000000001 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 103.11094741599999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 64.07 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -1.506599999999999 | RDKit |
| molecular_mass | 103.17 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diethylenetriamine None | Legacy Database |
| cas-boiling-point | 207 °C @ Press: 760 Torr None | Legacy Database |
| cas-canonical-smile | NCCNCCN None | Legacy Database |
| cas-density | 0.9586 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 None | Legacy Database |
| cas-inchi-key | InChIKey=RPNUMPOLZDHAAY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -39 °C None | Legacy Database |
| cas-name | Diethylenetriamine None | Legacy Database |
| wikipedia-name | Diethylenetriamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.978499999999997 | RDKit |
