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Molecule
1,3-Dioxan-5-Ol
CAS: 4740-78-7 · C4H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4740-78-7
- Molecular Formula
- C4H8O3
- Molecular Mass
- 104.10 g/mol
Identifiers
CAS Registry Number
4740-78-7
SMILES
OC1COCOC1
InChI Key
VCKSNYNNVSOWEE-UHFFFAOYSA-N
InChI
InChI=1S/C4H8O3/c5-4-1-6-3-7-2-4/h4-5H,1-3H2
Names and Synonyms
- 1,3-Dioxan-5-Ol Synonym
- 1,3-Dioxan-5-ol Synonym
- m-Dioxan-5-ol Synonym
- 5-Hydroxy-1,3-dioxane Synonym
- 5-Hydroxy-m-dioxane Synonym
- 1,3-Formalglycerol Synonym
- 5-M-Dioxanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 104.10 g/mol | CAS Common Chemistry |
| 104.105 g/mol | RDKit | |
| Density | 1.22 g/cm³ | CAS Common Chemistry |
| 1.2200 g/cm3 @ 25 °C | CAS Common Chemistry | |
| Canonical SMILES | OC1COCOC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H8O3/c5-4-1-6-3-7-2-4/h4-5H,1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=VCKSNYNNVSOWEE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 1,3-Dioxan-5-ol | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | -0.6484000000000001 | RDKit |
| -0.6484 | RDKit | |
| Molar Refractivity | 22.777799999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 104.047344116 g/mol | RDKit |
| Boiling Point | 193.8 °C @ 760 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 104.10 g/mol; density = 1.220 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H8O3.
