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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 Weight:
133.191 g/mol
Names and Synonyms:
Diisopropanolamine
2-Propanol, 1,1′-iminobis-
2-Propanol, 1,1′-iminodi-
1,1′-Iminobis[2-propanol]
Diisopropanolamine
1,1′-Iminodi-2-propanol
Bis(2-hydroxypropyl)amine
Bis(2-propanol)amine
DIPA
N,N-Bis(2-hydroxypropyl)amine
DIPA (alcohol)
Di-2-propanolamine
NSC 4963
N,N-Diisopropanolamine
1-[(2-Hydroxypropyl)amino]propan-2-ol
1-(2-Hydroxypropylamino)propan-2-ol
Identifiers:
SMILES:
CC(O)CNCC(C)O
InChI:
InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
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.
All Properties
Comprehensive physical and chemical properties
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 133.191 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 133.11027872 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 3 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 4 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 52.489999999999995 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | -0.6623999999999999 | RDKit |
| molecular_mass | 133.19 g/mol | Legacy Database |
| density | 0.99 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Diisopropanolamine None | Legacy Database |
| cas-boiling-point | 249-250 °C @ Press: 745 Torr None | Legacy Database |
| cas-canonical-smile | OC(C)CNCC(O)C None | Legacy Database |
| cas-density | 0.989 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H15NO2/c1-5(8)3-7-4-6(2)9/h5-9H,3-4H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=LVTYICIALWPMFW-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 44.5-45.5 °C None | Legacy Database |
| cas-name | Diisopropanolamine None | Legacy Database |
| wikipedia-name | Diisopropanolamine None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.2313 | RDKit |
