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Butylethanolamine
CAS: 111-75-1 | C6H15NO
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
111-75-1
Molecular Formula:
C6H15NO
Molecular Weight:
117.19199999999998 g/mol
Names and Synonyms:
Butylethanolamine
2-(Butylamino)ethan-1-ol
Synergex
MBM
NSC 1098
2-Hydroxyethyl(butyl)amine
N-Butyl-N-(2-hydroxyethyl)amine
2-(n-Butylamino)ethanol
Butyl(2-hydroxyethyl)amine
N-Butylethanolamine
2-(N-Monobutylamino)ethanol
Butylethanolamine
2-(Butylamino)ethanol
Ethanol, 2-(butylamino)-
Identifiers:
SMILES:
CCCCNCCO
InChI:
InChI=1S/C6H15NO/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 117.19 g/mol | Legacy Database |
| density | 0.89 g/cm³ | Legacy Database |
| cas-boiling-point | 199 °C None | Legacy Database |
| cas-canonical-smile | OCCNCCCC None | Legacy Database |
| cas-density | 0.8907 g/cm3 None | Legacy Database |
| cas-inchi | InChI=1S/C6H15NO/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LJDSTRZHPWMDPG-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -2 °C None | Legacy Database |
| cas-name | Butylethanolamine None | Legacy Database |
| LogP | 0.3683999999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 117.19199999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 117.1153641 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 5 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 32.26 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.863499999999995 | RDKit |
