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Molecule
Diethanolamine
CAS: 111-42-2 · C4H11NO2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 111-42-2
- Molecular Formula
- C4H11NO2
- Molecular Mass
- 105.14 g/mol
Identifiers
CAS Registry Number
111-42-2
SMILES
OCCNCCO
InChI Key
ZBCBWPMODOFKDW-UHFFFAOYSA-N
InChI
InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2
Names and Synonyms
- Diethanolamine Common Name
- Ethanol, 2,2′-iminobis- Synonym
- Ethanol, 2,2′-iminodi- Synonym
- 2,2′-Iminobis[ethanol] Synonym
- Diethanolamine Synonym
- 2,2′-Dihydroxydiethylamine Synonym
- Di(2-hydroxyethyl)amine Synonym
- Bis(2-hydroxyethyl)amine Synonym
- 2,2′-Iminodi-1-ethanol Synonym
- Iminodiethanol Synonym
- 2,2′-Iminodiethanol Synonym
- N,N-Diethanolamine Synonym
- Diolamine Synonym
- 2-[(2-Hydroxyethyl)amino]ethanol Synonym
- N,N-Bis(2-hydroxyethyl)amine Synonym
- Bis(hydroxyethyl)amine Synonym
- Di(β-hydroxyethyl)amine Synonym
- Niax DEOA-LF Synonym
- Dabco DEOA-LF Synonym
- NSC 4959 Synonym
- DEA 80 Synonym
- DEAO-LF Synonym
- N,N-Di(2-hydroxyethyl)amine Synonym
- Diethanolamine 80 Synonym
- Tegoamin DEOA 85 Synonym
- DEOA LF Synonym
- 2,2′-Azanediyldiethanol Synonym
- 2,2′-Azanediylbis(ethanol) Synonym
- D 5230 Synonym
- DEOA Synonym
- 2-[(2-Hydroxyethyl)amino]ethan-1-ol Synonym
- Tegoamin DEOA Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.14 g/mol | CAS Common Chemistry |
| 105.137 g/mol | RDKit | |
| Density | 1.10 g/cm³ | CAS Common Chemistry |
| 1.0966 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diethanolamine | CAS Common Chemistry |
| Canonical SMILES | OCCNCCO | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NO2/c6-3-1-5-2-4-7/h5-7H,1-4H2 | CAS Common Chemistry |
| InChI Key | InChIKey=ZBCBWPMODOFKDW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 28 °C | CAS Common Chemistry |
| Name | Diethanolamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 52.489999999999995 Ų | RDKit |
| 52.49 Ų | RDKit | |
| LogP | -1.4393999999999998 | RDKit |
| -1.4394 | RDKit | |
| Molar Refractivity | 27.041299999999993 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 105.078978592 g/mol | RDKit |
| Boiling Point | 268.8 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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100
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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.
External Resources
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MW = 105.14 g/mol; density = 1.100 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H11NO2.
