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Butyldiethanolamine
CAS: 102-79-4 | C8H19NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
102-79-4
Molecular Formula:
C8H19NO2
Molecular Mass:
161.25 g/mol
Names and Synonyms:
Butyldiethanolamine
Ethanol, 2,2′-(butylimino)bis-
Ethanol, 2,2′-(butylimino)di-
2,2′-(Butylimino)bis[ethanol]
N-Butyl-N,N-bis(hydroxyethyl)amine
Butyldiethanolamine
N-Butyl-2,2′-iminodiethanol
N-Butyldiethanolamine
2,2′-(Butylimino)diethanol
N,N-Bis(2-hydroxyethyl)butylamine
Butylbis(2-hydroxyethyl)amine
N-Butyl-N,N-bis(2-hydroxyethyl)amine
BIDE
Bis(β-hydroxyethyl)butylamine
N-n-Butyldiethanolamine
3-Butyl-3-aza-1,5-pentanediol
N-Butyliminodiethanol
Diethanol(n-butyl)amine
NSC 60214
Amino Alcohol MBD
N,N-Bis(2-hydroxyethyl)-1-butanamine
Vantex T
2-[Butyl(2-hydroxyethyl)amino]ethan-1-ol
2-[Butyl(2-hydroxyethyl)amino]ethanol
Identifiers:
SMILES:
CCCCN(CCO)CCO
InChI:
InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3
Key Properties
Boiling Point
275 °C
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 | 161.25 g/mol | CAS Common Chemistry |
| 161.24499999999998 g/mol | RDKit | |
| 161.141578848 g/mol | RDKit | |
| Boiling Point | 275 °C | CAS Common Chemistry |
| Canonical SMILES | OCCN(CCO)CCCC | CAS Common Chemistry |
| InChI | InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GVNHOISKXMSMPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Butyldiethanolamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 7 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| LogP | 0.07310000000000005 | RDKit |
| Molar Refractivity | 45.51960000000002 | RDKit |
