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2-Phenyl-1,3-Dioxane-5,5-Dimethanol
CAS: 2425-41-4 | C12H16O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2425-41-4
Molecular Formula:
C12H16O4
Molecular Mass:
224.26 g/mol
Names and Synonyms:
2-Phenyl-1,3-Dioxane-5,5-Dimethanol
1,3-Dioxane-5,5-dimethanol, 2-phenyl-
m-Dioxane-5,5-dimethanol, 2-phenyl-
2-Phenyl-1,3-dioxane-5,5-dimethanol
Benzaldehyde monopentaerythritol acetal
5,5-Bis(hydroxymethyl)-2-phenyl-1,3-dioxane
NSC 48280
(5-Hydroxymethyl-2-phenyl-[1,3]dioxan-5-yl)methanol
Mono-O-benzylidinepentaerythritol
(2-Phenyl-1,3-dioxane-5,5-diyl)dimethanol
Identifiers:
SMILES:
OCC1(CO)COC(c2ccccc2)OC1
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
Key Properties
Melting Point
133 °C @ Solvent: Toluene
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
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120
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80
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40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 | 224.26 g/mol | CAS Common Chemistry |
| 224.256 g/mol | RDKit | |
| 224.104858992 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 |
| Molar Refractivity | 57.691600000000044 | RDKit |
