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1-(N,N-Dimethylamino)Butane
CAS: 927-62-8 | C6H15N
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
927-62-8
Molecular Formula:
C6H15N
Molecular Weight:
101.19299999999998 g/mol
Names and Synonyms:
1-(N,N-Dimethylamino)Butane
1-Butanamine, N,N-dimethyl-
Butylamine, N,N-dimethyl-
N,N-Dimethyl-1-butanamine
N,N-Dimethylbutylamine
Butyldimethylamine
1-(N,N-Dimethylamino)butane
N-Butyldimethylamine
Dimethyl(n-butyl)amine
N-n-Butyldimethylamine
D 1506
Identifiers:
SMILES:
CCCCN(C)C
InChI:
InChI=1S/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 101.19299999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 101.12044947999999 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 1 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 3 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 3.24 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.3481 | RDKit |
| molecular_mass | 101.19 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| cas-boiling-point | 95 °C None | Legacy Database |
| cas-canonical-smile | N(C)(C)CCCC None | Legacy Database |
| cas-density | 1.0601 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H15N/c1-4-5-6-7(2)3/h4-6H2,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=DJEQZVQFEPKLOY-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 96 °C None | Legacy Database |
| cas-name | 1-(N,N-Dimethylamino)butane None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 33.46199999999998 | RDKit |
