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Molecule
Diglycolamine
CAS: 929-06-6 · C4H11NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 929-06-6
- Molecular Formula
- C4H11NO2
- Molecular Mass
- 105.14 g/mol
Identifiers
CAS Registry Number
929-06-6
SMILES
NCCOCCO
InChI Key
GIAFURWZWWWBQT-UHFFFAOYSA-N
InChI
InChI=1S/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2
Names and Synonyms
- Diglycolamine Synonym
- Ethanol, 2-(2-aminoethoxy)- Synonym
- 2-(2-Aminoethoxy)ethanol Synonym
- Diglycolamine Synonym
- β-Hydroxy-β′-aminodiethyl ether Synonym
- Diethylene glycol monoamine Synonym
- 1-Amino-2-(2-hydroxyethoxy)ethane Synonym
- 2-Amino-2′-hydroxydiethyl ether Synonym
- Diethylene glycol amine Synonym
- 2-(2-Hydroxyethoxy)ethylamine Synonym
- β-(β-Hydroxyethoxy)ethylamine Synonym
- 2-(Hydroxyethoxy)ethylamine Synonym
- 2-Aminoethyl 2-hydroxyethyl ether Synonym
- 5-Amino-3-oxapentan-1-ol Synonym
- 5-Hydroxy-3-oxapentylamine Synonym
- NSC 86108 Synonym
- Diglycolamine Agent Synonym
- 2-(2-Aminoethoxy)ethan-1-ol Synonym
- O-(2-Hydroxyethyl) ethanolamine Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 105.14 g/mol | CAS Common Chemistry |
| 105.13699999999999 g/mol | RDKit | |
| 105.137 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0572 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 221 °C | CAS Common Chemistry |
| Canonical SMILES | OCCOCCN | CAS Common Chemistry |
| InChI | InChI=1S/C4H11NO2/c5-1-3-7-4-2-6/h6H,1-5H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GIAFURWZWWWBQT-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Diglycolamine | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 4 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 55.480000000000004 Ų | RDKit |
| 55.48 Ų | RDKit | |
| LogP | -1.0460000000000003 | RDKit |
| -1.046 | RDKit | |
| Molar Refractivity | 26.959199999999992 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 105.078978592 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
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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 = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H11NO2.
