Back to Search
Diethanolisopropanolamine
CAS: 6712-98-7 | C7H17NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6712-98-7
Molecular Formula:
C7H17NO3
Molecular Mass:
163.22 g/mol
Names and Synonyms:
Diethanolisopropanolamine
2-Propanol, 1-[bis(2-hydroxyethyl)amino]-
1-[Bis(2-hydroxyethyl)amino]-2-propanol
Ethanol, 2,2′-[(2-hydroxypropyl)imino]bis-
N,N-Bis(2-hydroxyethyl)-2-propanolamine
N-(2-Hydroxypropyl)diethanolamine
NSC 30493
1-[N,N-Bis(2-hydroxyethyl)amino]-2-propanol
Diethanolisopropanolamine
Diethanol monoisopropanolamine
Dihydroxyethyl-monoisopropanolamine
2,2′-((2-Hydroxypropyl)azanediyl)diethanol
Identifiers:
SMILES:
CC(O)CN(CCO)CCO
InChI:
InChI=1S/C7H17NO3/c1-7(11)6-8(2-4-9)3-5-10/h7,9-11H,2-6H2,1H3
Key Properties
Boiling Point
145 °C @ Press: 0.6 Torr
CAS Common Chemistry
Melting Point
30.6 °C
CAS Common Chemistry
Density
1.08 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 | 163.22 g/mol | CAS Common Chemistry |
| 163.21699999999998 g/mol | RDKit | |
| 163.120843404 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.079 g/cm3 @ Temp: 25 °C | CAS Common Chemistry | |
| Boiling Point | 145 °C @ Press: 0.6 Torr | CAS Common Chemistry |
| Canonical SMILES | OCCN(CCO)CC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H17NO3/c1-7(11)6-8(2-4-9)3-5-10/h7,9-11H,2-6H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ZFECCYLNALETDE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 30.6 °C | CAS Common Chemistry |
| Name | Diethanolisopropanolamine | CAS Common Chemistry |
| Heavy Atom Count | 11 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 63.93000000000001 Ų | RDKit |
| LogP | -1.3462 | RDKit |
| Molar Refractivity | 42.29240000000001 | RDKit |
