Back to Search
Molecule
N,N-Diethyl-1,4-Butanediamine
CAS: 27431-62-5 · C8H20N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 27431-62-5
- Molecular Formula
- C8H20N2
- Molecular Mass
- 144.26 g/mol
Identifiers
CAS Registry Number
27431-62-5
SMILES
CCN(CC)CCCCN
InChI Key
JILXUIANNUALRZ-UHFFFAOYSA-N
InChI
InChI=1S/C8H20N2/c1-3-10(4-2)8-6-5-7-9/h3-9H2,1-2H3
Names and Synonyms
- N,N-Diethyl-1,4-Butanediamine Systematic Name
- 1,4-Butanediamine, N1,N1-diethyl- Synonym
- 1,4-Butanediamine, N,N-diethyl- Synonym
- N1,N1-Diethyl-1,4-butanediamine Synonym
- N,N-Diethyl-1,4-butanediamine Synonym
- N,N-Diethyltetramethylenediamine Synonym
- 4-(Diethylamino)butylamine Synonym
- N,N-Diethyl-1,4-diaminobutane Synonym
- 4-(N,N-Diethylamino)butylamine Synonym
- Diethylaminobutylamine Synonym
- (4-Aminobutyl)diethylamine Synonym
- N-(4-Aminobutyl)diethylamine Synonym
- 1,4-Butanediamine N1,N1-diethyl- Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 144.26 g/mol | CAS Common Chemistry |
| 144.262 g/mol | RDKit | |
| Density | 0.83 g/cm³ | CAS Common Chemistry |
| 0.8331 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | NCCCCN(CC)CC | CAS Common Chemistry |
| InChI | InChI=1S/C8H20N2/c1-3-10(4-2)8-6-5-7-9/h3-9H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=JILXUIANNUALRZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 156-158 °C | CAS Common Chemistry |
| Name | N,N-Diethyl-1,4-butanediamine | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 1.0671 | RDKit |
| Molar Refractivity | 46.076400000000014 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 144.16264864 g/mol | RDKit |
| Boiling Point | 85-86 °C @ 16 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 = 144.26 g/mol; density = 0.830 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H20N2.
