Back to Search
Molecule
N1-Butyl-1,2-Ethanediamine
CAS: 19522-69-1 · C6H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 19522-69-1
- Molecular Formula
- C6H16N2
- Molecular Mass
- 116.21 g/mol
Identifiers
CAS Registry Number
19522-69-1
SMILES
CCCCNCCN
InChI Key
DFPGBRPWDZFIPP-UHFFFAOYSA-N
InChI
InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3
Names and Synonyms
- N1-Butyl-1,2-Ethanediamine Systematic Name
- 1,2-Ethanediamine, N1-butyl- Synonym
- Ethylenediamine, N-butyl- Synonym
- 1,2-Ethanediamine, N-butyl- Synonym
- N1-Butyl-1,2-ethanediamine Synonym
- N-Butylethylenediamine Synonym
- 2-Butylaminoethylamine Synonym
- (2-Aminoethyl)(butyl)amine 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 | |
| Canonical SMILES | NCCNCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H16N2/c1-2-3-5-8-6-4-7/h8H,2-7H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DFPGBRPWDZFIPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N1-Butyl-1,2-ethanediamine | 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 | 38.05 Ų | RDKit |
| LogP | 0.3347999999999999 | RDKit |
| 0.3348 | RDKit | |
| Molar Refractivity | 36.83209999999999 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.13134851199999 g/mol | RDKit |
| Boiling Point | 71 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 116.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H16N2.
