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Molecule
2,4,6-Triisopropyl-1,3,5-Trioxane
CAS: 7580-12-3 · C12H24O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 7580-12-3
- Molecular Formula
- C12H24O3
- Molecular Mass
- 216.32 g/mol
Identifiers
CAS Registry Number
7580-12-3
SMILES
CC(C)C1OC(C(C)C)OC(C(C)C)O1
InChI Key
XYIANCZIPATGDH-UHFFFAOYSA-N
InChI
InChI=1S/C12H24O3/c1-7(2)10-13-11(8(3)4)15-12(14-10)9(5)6/h7-12H,1-6H3
Names and Synonyms
- 2,4,6-Triisopropyl-1,3,5-Trioxane Systematic Name
- 1,3,5-Trioxane, 2,4,6-tris(1-methylethyl)- Synonym
- s-Trioxane, 2,4,6-triisopropyl- Synonym
- 2,4,6-Tris(1-methylethyl)-1,3,5-trioxane Synonym
- 2,4,6-Triisopropyl-1,3,5-trioxane Synonym
- Triisopropyl-s-trioxane Synonym
- Sunsubly B Synonym
- 2,4,6-Triisopropyltrioxane Synonym
- NSC 67871 Synonym
- Sunsubly Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 216.32 g/mol | CAS Common Chemistry |
| 216.32099999999997 g/mol | RDKit | |
| 216.321 g/mol | RDKit | |
| Canonical SMILES | O1C(OC(OC1C(C)C)C(C)C)C(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H24O3/c1-7(2)10-13-11(8(3)4)15-12(14-10)9(5)6/h7-12H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XYIANCZIPATGDH-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 64 °C | CAS Common Chemistry |
| Name | 2,4,6-Triisopropyl-1,3,5-trioxane | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 27.69 Ų | RDKit |
| LogP | 2.996100000000002 | RDKit |
| 2.9961 | RDKit | |
| Molar Refractivity | 59.13300000000005 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 216.172544628 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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.
External Resources
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MW = 216.32 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H24O3.
