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Molecule
N,N′-Diethylethylenediamine
CAS: 111-74-0 · C6H16N2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-74-0
- Molecular Formula
- C6H16N2
- Molecular Mass
- 116.21 g/mol
Identifiers
CAS Registry Number
111-74-0
SMILES
CCNCCNCC
InChI Key
CJKRXEBLWJVYJD-UHFFFAOYSA-N
InChI
InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3
Names and Synonyms
- N,N′-Diethylethylenediamine Systematic Name
- 1,2-Ethanediamine, N1,N2-diethyl- Synonym
- Ethylenediamine, N,N′-diethyl- Synonym
- 1,2-Ethanediamine, N,N′-diethyl- Synonym
- N1,N2-Diethyl-1,2-ethanediamine Synonym
- N,N′-Diethyldiaminoethane Synonym
- N,N′-Diethylethylenediamine Synonym
- N,N′-Diethyl-1,2-ethanediamine Synonym
- N,N′-Diethyl-1,2-diaminoethane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.21 g/mol | CAS Common Chemistry |
| 116.208 g/mol | RDKit | |
| Boiling Point | 146 °C | CAS Common Chemistry |
| Canonical SMILES | N(CC)CCNCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H16N2/c1-3-7-5-6-8-4-2/h7-8H,3-6H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=CJKRXEBLWJVYJD-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N′-Diethylethylenediamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 5 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 24.06 Ų | RDKit |
| LogP | 0.20540000000000008 | RDKit |
| 0.2054 | RDKit | |
| Molar Refractivity | 37.0874 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.13134851199999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 116.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H16N2.
