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Molecule
Butyldiethanolamine
CAS: 102-79-4 · C8H19NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 102-79-4
- Molecular Formula
- C8H19NO2
- Molecular Mass
- 161.25 g/mol
Identifiers
CAS Registry Number
102-79-4
SMILES
CCCCN(CCO)CCO
InChI Key
GVNHOISKXMSMPX-UHFFFAOYSA-N
InChI
InChI=1S/C8H19NO2/c1-2-3-4-9(5-7-10)6-8-11/h10-11H,2-8H2,1H3
Names and Synonyms
- Butyldiethanolamine Common Name
- Ethanol, 2,2′-(butylimino)bis- Synonym
- Ethanol, 2,2′-(butylimino)di- Synonym
- 2,2′-(Butylimino)bis[ethanol] Synonym
- N-Butyl-N,N-bis(hydroxyethyl)amine Synonym
- Butyldiethanolamine Synonym
- N-Butyl-2,2′-iminodiethanol Synonym
- N-Butyldiethanolamine Synonym
- 2,2′-(Butylimino)diethanol Synonym
- N,N-Bis(2-hydroxyethyl)butylamine Synonym
- Butylbis(2-hydroxyethyl)amine Synonym
- N-Butyl-N,N-bis(2-hydroxyethyl)amine Synonym
- BIDE Synonym
- Bis(β-hydroxyethyl)butylamine Synonym
- N-n-Butyldiethanolamine Synonym
- 3-Butyl-3-aza-1,5-pentanediol Synonym
- N-Butyliminodiethanol Synonym
- Diethanol(n-butyl)amine Synonym
- NSC 60214 Synonym
- Amino Alcohol MBD Synonym
- N,N-Bis(2-hydroxyethyl)-1-butanamine Synonym
- Vantex T Synonym
- 2-[Butyl(2-hydroxyethyl)amino]ethan-1-ol Synonym
- 2-[Butyl(2-hydroxyethyl)amino]ethanol 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 | |
| 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 |
| 43.47 Ų | chempirical lib | |
| LogP | 0.07310000000000005 | RDKit |
| 0.0731 | RDKit | |
| Molar Refractivity | 45.51960000000002 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 161.141578848 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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20
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.
