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Molecule
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
Identifiers
CAS Registry Number
2160-93-2
SMILES
CC(C)(C)N(CCO)CCO
InChI Key
XHJGXOOOMKCJPP-UHFFFAOYSA-N
InChI
InChI=1S/C8H19NO2/c1-8(2,3)9(4-6-10)5-7-11/h10-11H,4-7H2,1-3H3
Names and Synonyms
- Tert-Butyldiethanolamine Synonym
- Ethanol, 2,2′-[(1,1-dimethylethyl)imino]bis- Synonym
- Ethanol, 2,2′-(tert-butylimino)di- Synonym
- 2,2′-[(1,1-Dimethylethyl)imino]bis[ethanol] Synonym
- 3-tert-Butyl-3-aza-1,5-pentanediol Synonym
- tert-Butyldiethanolamine Synonym
- 2,2′-(tert-Butylimino)diethanol Synonym
- N-tert-Butyldiethanolamine Synonym
- N-tert-Butyliminodiethanol Synonym
- N-tert-Butylbis(2-hydroxyethyl)amine Synonym
- N-tert-Butyl-2,2′-iminodiethanol Synonym
- tert-Butylbis(2-hydroxyethyl)amine Synonym
- N-tert-Butyl-di(2-hydroxyethyl)amine Synonym
- NSC 525736 Synonym
- Amino Alcohol BDEA Synonym
- N,N-Bis(2-hydroxyethyl)-tert-butylamine Synonym
- t-BuDEA Synonym
- 2,2′-(tert-Butylazanediyl)diethanol Synonym
- 2-[tert-Butyl(2-hydroxyethyl)amino]ethanol Synonym
- 2-[tert-Butyl(2-hydroxyethyl)amino]ethan-1-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 161.25 g/mol | CAS Common Chemistry |
| 161.24499999999998 g/mol | RDKit | |
| 161.245 g/mol | RDKit | |
| 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 |
| 43.47 Ų | chempirical lib | |
| LogP | 0.07150000000000023 | RDKit |
| 0.0715 | RDKit | |
| Molar Refractivity | 45.49760000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 161.141578848 g/mol | RDKit |
| Boiling Point | 136-139 °C @ 12 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
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0 ppm
| Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 161.25 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C8H19NO2.
