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Molecule
Diethanolisopropanolamine
CAS: 6712-98-7 · C7H17NO3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 6712-98-7
- Molecular Formula
- C7H17NO3
- Molecular Mass
- 163.22 g/mol
Identifiers
CAS Registry Number
6712-98-7
SMILES
CC(O)CN(CCO)CCO
InChI Key
ZFECCYLNALETDE-UHFFFAOYSA-N
InChI
InChI=1S/C7H17NO3/c1-7(11)6-8(2-4-9)3-5-10/h7,9-11H,2-6H2,1H3
Names and Synonyms
- Diethanolisopropanolamine Synonym
- 2-Propanol, 1-[bis(2-hydroxyethyl)amino]- Synonym
- 1-[Bis(2-hydroxyethyl)amino]-2-propanol Synonym
- Ethanol, 2,2′-[(2-hydroxypropyl)imino]bis- Synonym
- N,N-Bis(2-hydroxyethyl)-2-propanolamine Synonym
- N-(2-Hydroxypropyl)diethanolamine Synonym
- NSC 30493 Synonym
- 1-[N,N-Bis(2-hydroxyethyl)amino]-2-propanol Synonym
- Diethanolisopropanolamine Synonym
- Diethanol monoisopropanolamine Synonym
- Dihydroxyethyl-monoisopropanolamine Synonym
- 2,2′-((2-Hydroxypropyl)azanediyl)diethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 163.22 g/mol | CAS Common Chemistry |
| 163.21699999999998 g/mol | RDKit | |
| 163.217 g/mol | RDKit | |
| Density | 1.08 g/cm³ | CAS Common Chemistry |
| 1.079 g/cm3 @ 25 °C | 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 |
| 63.93 Ų | RDKit | |
| 63.7 Ų | chempirical lib | |
| LogP | -1.3462 | RDKit |
| Molar Refractivity | 42.29240000000001 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 163.120843404 g/mol | RDKit |
| Boiling Point | 145 °C @ 0.6 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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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 = 163.22 g/mol; density = 1.080 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H17NO3.
