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Tris(Hydroxyethyl) Isocyanurate
CAS: 839-90-7 | C9H15N3O6
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
839-90-7
Molecular Formula:
C9H15N3O6
Molecular Mass:
261.23 g/mol
Names and Synonyms:
Tris(Hydroxyethyl) Isocyanurate
1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2-hydroxyethyl)-
s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2-hydroxyethyl)-
s-Triazine-2,4,6(1H,3H,5H)-trione, tris(2-hydroxyethyl)-
1,3,5-Tris(2-hydroxyethyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione
Tris(2-hydroxyethyl) isocyanurate
Tris(β-hydroxyethyl) isocyanurate
Tris(hydroxyethyl) isocyanurate
Isocyanuric acid tris(2-hydroxyethyl) ester
1,3,5-Tris(2-hydroxyethyl) isocyanurate
N,N′,N′′-Tris(2-hydroxyethyl) isocyanurate
THEIC
1,3,5-Tris(2-hydroxyethyl)cyanuric acid
NF-SE
Tanac
NSC 11680
THEIC-G
1,3,5-Tris(2-hydroxyethyl)-1,3,5-triazine-2,4,6-trione
Theic P
Theic PW
Trihydroxyethyl isocyanurate
THEIC-A
Tris(2-hydroxyethyl)isocyanuric acid
Tris(2-hydroxyethyl)isocyanurate
1,3,5-Tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione
Tanac P
1,3,5-Tris(2-hydroxyethyl)-S-triazine-2,4,6-trione
Identifiers:
SMILES:
O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO
InChI:
InChI=1S/C9H15N3O6/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17/h13-15H,1-6H2
Key Properties
Melting Point
135 °C
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 | 261.23 g/mol | CAS Common Chemistry |
| 261.2339999999999 g/mol | RDKit | |
| 261.0960852 g/mol | RDKit | |
| Canonical SMILES | O=C1N(C(=O)N(C(=O)N1CCO)CCO)CCO | CAS Common Chemistry |
| InChI | InChI=1S/C9H15N3O6/c13-4-1-10-7(16)11(2-5-14)9(18)12(3-6-15)8(10)17/h13-15H,1-6H2 | CAS Common Chemistry |
| InChI Key | InChIKey=BPXVHIRIPLPOPT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 135 °C | CAS Common Chemistry |
| Name | Tris(hydroxyethyl) isocyanurate | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 9 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.69000000000001 Ų | RDKit |
| LogP | -3.851399999999997 | RDKit |
| Molar Refractivity | 60.47940000000002 | RDKit |
