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Molecule
Diethylenetriamine
CAS: 111-40-0 · C4H13N3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-40-0
- Molecular Formula
- C4H13N3
- Molecular Mass
- 103.17 g/mol
Identifiers
CAS Registry Number
111-40-0
SMILES
NCCNCCN
InChI Key
RPNUMPOLZDHAAY-UHFFFAOYSA-N
InChI
InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2
Names and Synonyms
- Diethylenetriamine Common Name
- 1,2-Ethanediamine, N1-(2-aminoethyl)- Synonym
- Diethylenetriamine Synonym
- 1,2-Ethanediamine, N-(2-aminoethyl)- Synonym
- N1-(2-Aminoethyl)-1,2-ethanediamine Synonym
- 3-Azapentane-1,5-diamine Synonym
- Bis(β-aminoethyl)amine Synonym
- 2,2′-Diaminodiethylamine Synonym
- Bis(2-aminoethyl)amine Synonym
- N,N-Bis(2-aminoethyl)amine Synonym
- 1,4,7-Triazaheptane Synonym
- 1,5-Diamino-3-azapentane Synonym
- N-(2-Aminoethyl)-1,2-ethanediamine Synonym
- ChS-P 1 Synonym
- N-(2-Aminoethyl)ethylenediamine Synonym
- 2,2′-Iminobis(ethanamine) Synonym
- 2-(2-Aminoethylamino)ethylamine Synonym
- DEH 20 Synonym
- H 9506 Synonym
- Ancamine DETA Synonym
- Epon 3223 Synonym
- Epicure T Synonym
- DETA Synonym
- NSC 446 Synonym
- NCI 138881 Synonym
- Epicure 3223 Synonym
- JER Cure T Synonym
- JER-T Synonym
- Epicure 3290 Synonym
- P 11 (crosslinking agent) Synonym
- P 11 Synonym
- 3-Azapentanediyl-1,5-diamine Synonym
- D 93856 Synonym
- ChS-P 11 Synonym
- FS-B 412 Synonym
- Epikure 3223 Synonym
- N1-(2-Aminoethyl)ethane-1,2-diamine Synonym
- Amosil 4H Synonym
- D 1551 Synonym
- Aradur HY 950BR Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 103.17 g/mol | CAS Common Chemistry |
| 103.16900000000001 g/mol | RDKit | |
| 103.169 g/mol | RDKit | |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9586 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethylenetriamine | CAS Common Chemistry |
| Canonical SMILES | NCCNCCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H13N3/c5-1-3-7-4-2-6/h7H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=RPNUMPOLZDHAAY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -39 °C | CAS Common Chemistry |
| Name | Diethylenetriamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 64.07 Ų | RDKit |
| LogP | -1.506599999999999 | RDKit |
| -1.5066 | RDKit | |
| Molar Refractivity | 30.978499999999997 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 103.11094741599999 g/mol | RDKit |
| Boiling Point | 207 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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100
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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.
External Resources
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MW = 103.17 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H13N3.
