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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 Mass:
117.19 g/mol
Names and Synonyms:
Butylethanolamine
Ethanol, 2-(butylamino)-
2-(Butylamino)ethanol
Butylethanolamine
2-(N-Monobutylamino)ethanol
N-Butylethanolamine
Butyl(2-hydroxyethyl)amine
2-(n-Butylamino)ethanol
N-Butyl-N-(2-hydroxyethyl)amine
2-Hydroxyethyl(butyl)amine
NSC 1098
MBM
Synergex
2-(Butylamino)ethan-1-ol
Identifiers:
SMILES:
CCCCNCCO
InChI:
InChI=1S/C6H15NO/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3
Key Properties
Boiling Point
199 °C
CAS Common Chemistry
Melting Point
-2 °C
CAS Common Chemistry
Density
0.89 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 117.19 g/mol | CAS Common Chemistry |
| 117.19199999999998 g/mol | RDKit | |
| 117.1153641 g/mol | RDKit | |
| Density | 0.89 g/cm³ | CAS Common Chemistry |
| 0.8907 g/cm3 | CAS Common Chemistry | |
| Boiling Point | 199 °C | CAS Common Chemistry |
| Canonical SMILES | OCCNCCCC | CAS Common Chemistry |
| InChI | InChI=1S/C6H15NO/c1-2-3-4-7-5-6-8/h7-8H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LJDSTRZHPWMDPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -2 °C | CAS Common Chemistry |
| Name | Butylethanolamine | 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 | 32.26 Ų | RDKit |
| LogP | 0.3683999999999999 | RDKit |
| Molar Refractivity | 34.863499999999995 | RDKit |
