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2,4,6-Triisopropyl-1,3,5-Trioxane
CAS: 7580-12-3 | C12H24O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
7580-12-3
Molecular Formula:
C12H24O3
Molecular Mass:
216.32 g/mol
Names and Synonyms:
2,4,6-Triisopropyl-1,3,5-Trioxane
1,3,5-Trioxane, 2,4,6-tris(1-methylethyl)-
s-Trioxane, 2,4,6-triisopropyl-
2,4,6-Tris(1-methylethyl)-1,3,5-trioxane
2,4,6-Triisopropyl-1,3,5-trioxane
Triisopropyl-s-trioxane
Sunsubly B
2,4,6-Triisopropyltrioxane
NSC 67871
Sunsubly
Identifiers:
SMILES:
CC(C)C1OC(C(C)C)OC(C(C)C)O1
InChI:
InChI=1S/C12H24O3/c1-7(2)10-13-11(8(3)4)15-12(14-10)9(5)6/h7-12H,1-6H3
Key Properties
Melting Point
64 °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 | 216.32 g/mol | CAS Common Chemistry |
| 216.32099999999997 g/mol | RDKit | |
| 216.172544628 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 |
| Molar Refractivity | 59.13300000000005 | RDKit |
