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Molecule
NTP
CAS: 122-20-3 · C9H21NO3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 122-20-3
- Molecular Formula
- C9H21NO3
- Molecular Mass
- 191.27 g/mol
Identifiers
CAS Registry Number
122-20-3
SMILES
CC(O)CN(CC(C)O)CC(C)O
InChI Key
SLINHMUFWFWBMU-UHFFFAOYSA-N
InChI
InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3
Names and Synonyms
- NTP Synonym
- NSC 4010 Synonym
- CBA (aminoalcohol) Synonym
- Triisopropanolamine Synonym
- 2-Propanol, 1,1′,1′′-nitrilotris- Synonym
- 2-Propanol, 1,1′,1′′-nitrilotri- Synonym
- 1,1′,1′′-Nitrilotris[2-propanol] Synonym
- Triisopropanolamine Synonym
- Tri-iso-propanolamine Synonym
- Tris(2-hydroxypropyl)amine Synonym
- Tris(2-hydroxy-1-propyl)amine Synonym
- 1,1′,1′′-Nitrilotri-2-propanol Synonym
- Tris(2-propanol)amine Synonym
- Tri-2-propanolamine Synonym
- TIPA Synonym
- CBA Synonym
- 1-[Bis(2-hydroxypropyl)amino]propan-2-ol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 191.27 g/mol | CAS Common Chemistry |
| 191.271 g/mol | RDKit | |
| Density | 1.00 g/cm³ | CAS Common Chemistry |
| 1.0 g/cm3 | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Triisopropanolamine | CAS Common Chemistry |
| Boiling Point | 306 °C | CAS Common Chemistry |
| Canonical SMILES | OC(C)CN(CC(O)C)CC(O)C | CAS Common Chemistry |
| InChI | InChI=1S/C9H21NO3/c1-7(11)4-10(5-8(2)12)6-9(3)13/h7-9,11-13H,4-6H2,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SLINHMUFWFWBMU-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 45 °C | CAS Common Chemistry |
| Name | Triisopropanolamine | CAS Common Chemistry |
| Heavy Atom Count | 13 | 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 | -0.5691999999999999 | RDKit |
| -0.5692 | RDKit | |
| Molar Refractivity | 51.482400000000034 cm³/mol | RDKit |
| Ring Count | 0 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 191.152143532 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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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.
External Resources
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MW = 191.27 g/mol; density = 1.000 g/mL. Edit any field — others recompute live.
