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Molecule
Tris(Hydroxyethyl) Isocyanurate
CAS: 839-90-7 · C9H15N3O6
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 839-90-7
- Molecular Formula
- C9H15N3O6
- Molecular Mass
- 261.23 g/mol
Identifiers
CAS Registry Number
839-90-7
SMILES
O=c1n(CCO)c(=O)n(CCO)c(=O)n1CCO
InChI Key
BPXVHIRIPLPOPT-UHFFFAOYSA-N
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
Names and Synonyms
- Tris(Hydroxyethyl) Isocyanurate Synonym
- 1,3,5-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2-hydroxyethyl)- Synonym
- s-Triazine-2,4,6(1H,3H,5H)-trione, 1,3,5-tris(2-hydroxyethyl)- Synonym
- s-Triazine-2,4,6(1H,3H,5H)-trione, tris(2-hydroxyethyl)- Synonym
- 1,3,5-Tris(2-hydroxyethyl)-1,3,5-triazine-2,4,6(1H,3H,5H)-trione Synonym
- Tris(2-hydroxyethyl) isocyanurate Synonym
- Tris(β-hydroxyethyl) isocyanurate Synonym
- Tris(hydroxyethyl) isocyanurate Synonym
- Isocyanuric acid tris(2-hydroxyethyl) ester Synonym
- 1,3,5-Tris(2-hydroxyethyl) isocyanurate Synonym
- N,N′,N′′-Tris(2-hydroxyethyl) isocyanurate Synonym
- THEIC Synonym
- 1,3,5-Tris(2-hydroxyethyl)cyanuric acid Synonym
- NF-SE Synonym
- Tanac Synonym
- NSC 11680 Synonym
- THEIC-G Synonym
- 1,3,5-Tris(2-hydroxyethyl)-1,3,5-triazine-2,4,6-trione Synonym
- Theic P Synonym
- Theic PW Synonym
- Trihydroxyethyl isocyanurate Synonym
- THEIC-A Synonym
- Tris(2-hydroxyethyl)isocyanuric acid Synonym
- Tris(2-hydroxyethyl)isocyanurate Synonym
- 1,3,5-Tris(2-hydroxyethyl)-1,3,5-triazinane-2,4,6-trione Synonym
- Tanac P Synonym
- 1,3,5-Tris(2-hydroxyethyl)-S-triazine-2,4,6-trione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 261.23 g/mol | CAS Common Chemistry |
| 261.2339999999999 g/mol | RDKit | |
| 261.234 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 |
| 6 | RDKit | |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 6 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 126.69000000000001 Ų | RDKit |
| 126.69 Ų | RDKit | |
| LogP | -3.851399999999997 | RDKit |
| -3.8514 | RDKit | |
| Molar Refractivity | 60.47940000000002 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.6667 | RDKit |
| 0.67 | chempirical lib | |
| Exact Mass | 261.0960852 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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| 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.
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MW = 261.23 g/mol. Edit any field — others recompute live.
