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2,3,5,6-Tetramethyl-1,4-Dioxane-2,5-Diol
CAS: 23147-57-1 | C8H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
23147-57-1
Molecular Formula:
C8H16O4
Molecular Mass:
176.21 g/mol
Names and Synonyms:
2,3,5,6-Tetramethyl-1,4-Dioxane-2,5-Diol
1,4-Dioxane-2,5-diol, 2,3,5,6-tetramethyl-
p-Dioxane-2,5-diol, 2,3,5,6-tetramethyl-
2,3,5,6-Tetramethyl-1,4-dioxane-2,5-diol
2,5-Dihydroxy-2,3,5,6-tetramethyl-1,4-dioxane
Identifiers:
SMILES:
CC1OC(C)(O)C(C)OC1(C)O
InChI:
InChI=1S/C8H16O4/c1-5-7(3,9)12-6(2)8(4,10)11-5/h5-6,9-10H,1-4H3
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 | 176.21 g/mol | CAS Common Chemistry |
| 176.21199999999996 g/mol | RDKit | |
| 176.104858992 g/mol | RDKit | |
| Canonical SMILES | OC1(OC(C)C(O)(OC1C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C8H16O4/c1-5-7(3,9)12-6(2)8(4,10)11-5/h5-6,9-10H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DFMGATPNJMFDCR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,3,5,6-Tetramethyl-1,4-dioxane-2,5-diol | CAS Common Chemistry |
| Heavy Atom Count | 12 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 0.22719999999999996 | RDKit |
| Molar Refractivity | 42.341600000000014 | RDKit |
