Back to Search
Molecule
N,N-Dimethyl-1,4-Butanediamine
CAS: 3529-10-0 · C6H16N2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 3529-10-0
- Molecular Formula
- C6H16N2
- Molecular Mass
- 116.21 g/mol
Identifiers
CAS Registry Number
3529-10-0
SMILES
CN(C)CCCCN
InChI Key
GCOWZPRIMFGIDQ-UHFFFAOYSA-N
InChI
InChI=1S/C6H16N2/c1-8(2)6-4-3-5-7/h3-7H2,1-2H3
Names and Synonyms
- N,N-Dimethyl-1,4-Butanediamine Synonym
- 1,4-Butanediamine, N1,N1-dimethyl- Synonym
- 1,4-Butanediamine, N,N-dimethyl- Synonym
- N1,N1-Dimethyl-1,4-butanediamine Synonym
- Dimethylaminobutylamine Synonym
- N,N-Dimethyl-1,4-butanediamine Synonym
- 4-(Dimethylamino)butylamine Synonym
- N,N-Dimethylputrescine Synonym
- N,N-Dimethyltetramethylenediamine Synonym
- 4-(N,N-Dimethylamino)butylamine Synonym
- 1-Amino-4-(dimethylamino)butane Synonym
- N-(4-Aminobutyl)-N,N-dimethylamine Synonym
- 4-(Dimethylamino)-1-butylamine Synonym
- N′,N′-Dimethylbutane-1,4-diamine Synonym
- (4-Aminobutyl)dimethylamine Synonym
- N,N-Dimethylbutanediamine Synonym
- 4-Dimethylaminobutan-1-amine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.21 g/mol | CAS Common Chemistry |
| 116.20800000000001 g/mol | RDKit | |
| 116.208 g/mol | RDKit | |
| Density | 0.82 g/cm³ | CAS Common Chemistry |
| 0.8179 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Canonical SMILES | NCCCCN(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H16N2/c1-8(2)6-4-3-5-7/h3-7H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GCOWZPRIMFGIDQ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | N,N-Dimethyl-1,4-butanediamine | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 29.259999999999998 Ų | RDKit |
| 29.26 Ų | RDKit | |
| 29.03 Ų | chempirical lib | |
| LogP | 0.28690000000000004 | RDKit |
| 0.2869 | RDKit | |
| Molar Refractivity | 36.842399999999984 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 | 49-50 °C @ 7 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; density = 0.820 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H16N2.
