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Molecule
2-Phenyl-1,3-Dioxane-5,5-Dimethanol
CAS: 2425-41-4 · C12H16O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 2425-41-4
- Molecular Formula
- C12H16O4
- Molecular Mass
- 224.26 g/mol
Identifiers
CAS Registry Number
2425-41-4
SMILES
OCC1(CO)COC(c2ccccc2)OC1
InChI Key
DHWCGYXHBIWIPM-UHFFFAOYSA-N
InChI
InChI=1S/C12H16O4/c13-6-12(7-14)8-15-11(16-9-12)10-4-2-1-3-5-10/h1-5,11,13-14H,6-9H2
Names and Synonyms
- 2-Phenyl-1,3-Dioxane-5,5-Dimethanol Synonym
- 1,3-Dioxane-5,5-dimethanol, 2-phenyl- Synonym
- m-Dioxane-5,5-dimethanol, 2-phenyl- Synonym
- 2-Phenyl-1,3-dioxane-5,5-dimethanol Synonym
- Benzaldehyde monopentaerythritol acetal Synonym
- 5,5-Bis(hydroxymethyl)-2-phenyl-1,3-dioxane Synonym
- NSC 48280 Synonym
- (5-Hydroxymethyl-2-phenyl-[1,3]dioxan-5-yl)methanol Synonym
- Mono-O-benzylidinepentaerythritol Synonym
- (2-Phenyl-1,3-dioxane-5,5-diyl)dimethanol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 224.26 g/mol | CAS Common Chemistry |
| 224.256 g/mol | RDKit | |
| Canonical SMILES | OCC1(CO)COC(OC1)C=2C=CC=CC2 | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O4/c13-6-12(7-14)8-15-11(16-9-12)10-4-2-1-3-5-10/h1-5,11,13-14H,6-9H2 | CAS Common Chemistry |
| InChI Key | InChIKey=DHWCGYXHBIWIPM-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 133 °C @ Solvent: Toluene | CAS Common Chemistry |
| Name | 2-Phenyl-1,3-dioxane-5,5-dimethanol | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 58.92 Ų | RDKit |
| LogP | 0.7029999999999998 | RDKit |
| 0.703 | RDKit | |
| Molar Refractivity | 57.691600000000044 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 224.104858992 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
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MW = 224.26 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H16O4.
