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Tert-Butyldiethanolamine
CAS: 2160-93-2 | C8H19NO2
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
2160-93-2
Molecular Formula:
C8H19NO2
Molecular Mass:
161.25 g/mol
Names and Synonyms:
Tert-Butyldiethanolamine
Ethanol, 2,2′-[(1,1-dimethylethyl)imino]bis-
Ethanol, 2,2′-(tert-butylimino)di-
2,2′-[(1,1-Dimethylethyl)imino]bis[ethanol]
3-tert-Butyl-3-aza-1,5-pentanediol
tert-Butyldiethanolamine
2,2′-(tert-Butylimino)diethanol
N-tert-Butyldiethanolamine
N-tert-Butyliminodiethanol
N-tert-Butylbis(2-hydroxyethyl)amine
N-tert-Butyl-2,2′-iminodiethanol
tert-Butylbis(2-hydroxyethyl)amine
N-tert-Butyl-di(2-hydroxyethyl)amine
NSC 525736
Amino Alcohol BDEA
N,N-Bis(2-hydroxyethyl)-tert-butylamine
t-BuDEA
2,2′-(tert-Butylazanediyl)diethanol
2-[tert-Butyl(2-hydroxyethyl)amino]ethanol
2-[tert-Butyl(2-hydroxyethyl)amino]ethan-1-ol
Identifiers:
SMILES:
CC(C)(C)N(CCO)CCO
InChI:
InChI=1S/C8H19NO2/c1-8(2,3)9(4-6-10)5-7-11/h10-11H,4-7H2,1-3H3
Key Properties
Boiling Point
136-139 °C @ Press: 12 Torr
CAS Common Chemistry
Melting Point
189 °C @ Solvent: Acetonitrile
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 | 136-139 °C @ Press: 12 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCN(CCO)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H19NO2/c1-8(2,3)9(4-6-10)5-7-11/h10-11H,4-7H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XHJGXOOOMKCJPP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 189 °C @ Solvent: Acetonitrile | CAS Common Chemistry |
| Name | tert-Butyldiethanolamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 43.7 Ų | RDKit |
| LogP | 0.07150000000000023 | RDKit |
| Molar Refractivity | 45.49760000000002 | RDKit |
