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Molecule
[2,2-Dimethyl-1,3-Dioxan-5-Yl)Methanol
CAS: 4728-12-5 · C7H14O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4728-12-5
- Molecular Formula
- C7H14O3
- Molecular Mass
- 146.19 g/mol
Identifiers
CAS Registry Number
4728-12-5
SMILES
CC1(C)OCC(CO)CO1
InChI Key
BTAUZIVCHJIXAX-UHFFFAOYSA-N
InChI
InChI=1S/C7H14O3/c1-7(2)9-4-6(3-8)5-10-7/h6,8H,3-5H2,1-2H3
Names and Synonyms
- [2,2-Dimethyl-1,3-Dioxan-5-Yl)Methanol Synonym
- 1,3-Dioxane-5-methanol, 2,2-dimethyl- Synonym
- m-Dioxane-5-methanol, 2,2-dimethyl- Synonym
- 2,2-Dimethyl-1,3-dioxane-5-methanol Synonym
- 2,2-Dimethyl-5-hydroxymethyl-1,3-dioxane Synonym
- [2,2-Dimethyl-1,3-dioxan-5-yl)methanol Synonym
- 2,2-Dimethyl-5-(hydroxymethyl)-1,3-dixoane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 146.19 g/mol | CAS Common Chemistry |
| 146.18599999999998 g/mol | RDKit | |
| 146.186 g/mol | RDKit | |
| Canonical SMILES | OCC1COC(OC1)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H14O3/c1-7(2)9-4-6(3-8)5-10-7/h6,8H,3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=BTAUZIVCHJIXAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 197-198 °C | CAS Common Chemistry |
| Name | [2,2-Dimethyl-1,3-dioxan-5-yl)methanol | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 38.69 Ų | RDKit |
| LogP | 0.37779999999999997 | RDKit |
| 0.3778 | RDKit | |
| Molar Refractivity | 36.55879999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 146.094294308 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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| 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.
External Resources
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MW = 146.19 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H14O3.
