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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 Mass:
133.19 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
Key Properties
Boiling Point
249-250 °C @ Press: 745 Torr
CAS Common Chemistry
Melting Point
44.5-45.5 °C
CAS Common Chemistry
Density
0.99 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 133.19 g/mol | CAS Common Chemistry |
| 133.191 g/mol | RDKit | |
| 133.11027872 g/mol | RDKit | |
| Density | 0.99 g/cm³ | CAS Common Chemistry |
| 0.989 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Diisopropanolamine | CAS Common Chemistry |
| Boiling Point | 249-250 °C @ Press: 745 Torr | 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 |
| LogP | -0.6623999999999999 | RDKit |
| Molar Refractivity | 36.2313 | RDKit |
