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Molecule
Diisopropanolamine
CAS: 110-97-4 · C6H15NO2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 110-97-4
- Molecular Formula
- C6H15NO2
- Molecular Mass
- 133.19 g/mol
Identifiers
CAS Registry Number
110-97-4
SMILES
CC(O)CNCC(C)O
InChI Key
LVTYICIALWPMFW-UHFFFAOYSA-N
InChI
InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3
Names and Synonyms
- Diisopropanolamine Synonym
- 2-Propanol, 1,1′-iminobis- Synonym
- 2-Propanol, 1,1′-iminodi- Synonym
- 1,1′-Iminobis[2-propanol] Synonym
- Diisopropanolamine Synonym
- 1,1′-Iminodi-2-propanol Synonym
- Bis(2-hydroxypropyl)amine Synonym
- Bis(2-propanol)amine Synonym
- DIPA Synonym
- N,N-Bis(2-hydroxypropyl)amine Synonym
- DIPA (alcohol) Synonym
- Di-2-propanolamine Synonym
- NSC 4963 Synonym
- N,N-Diisopropanolamine Synonym
- 1-[(2-Hydroxypropyl)amino]propan-2-ol Synonym
- 1-(2-Hydroxypropylamino)propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.19 g/mol | CAS Common Chemistry |
| 133.191 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.989 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diisopropanolamine | CAS Common Chemistry |
| Canonical SMILES | OC(C)CNCC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LVTYICIALWPMFW-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 44.5-45.5 °C | CAS Common Chemistry |
| Name | Diisopropanolamine | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | -0.6623999999999999 | RDKit |
| -0.6624 | RDKit | |
| Molar Refractivity | 36.2313 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 133.11027872 g/mol | RDKit |
| Boiling Point | 249-250 °C @ 745 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
120
100
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40
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.
External Resources
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MW = 133.19 g/mol; density = 0.990 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H15NO2.
