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Molecule
1,4-Dioxane-2,3-Diol
CAS: 4845-50-5 · C4H8O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4845-50-5
- Molecular Formula
- C4H8O4
- Molecular Mass
- 120.10 g/mol
Identifiers
CAS Registry Number
4845-50-5
SMILES
OC1OCCOC1O
InChI Key
YLVACWCCJCZITJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O4/c5-3-4(6)8-2-1-7-3/h3-6H,1-2H2
Names and Synonyms
- 1,4-Dioxane-2,3-Diol Synonym
- 1,4-Dioxane-2,3-diol Synonym
- p-Dioxane-2,3-diol Synonym
- 2,3-Dihydroxy-1,4-dioxane Synonym
- NSC 57544 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 120.10 g/mol | CAS Common Chemistry |
| 120.10399999999998 g/mol | RDKit | |
| 120.104 g/mol | RDKit | |
| Canonical SMILES | OC1OCCOC1O | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O4/c5-3-4(6)8-2-1-7-3/h3-6H,1-2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=YLVACWCCJCZITJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 100-130 °C @ Solvent: Acetone, Ligroine | CAS Common Chemistry |
| Name | 1,4-Dioxane-2,3-diol | CAS Common Chemistry |
| Heavy Atom Count | 8 | 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 | -1.33 | RDKit |
| Molar Refractivity | 23.91759999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 120.04225873600001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
120
100
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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.
External Resources
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MW = 120.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O4.
