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[2,2-Dimethyl-1,3-Dioxan-5-Yl)Methanol
CAS: 4728-12-5 | C7H14O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4728-12-5
Molecular Formula:
C7H14O3
Molecular Weight:
146.18599999999998 g/mol
Names and Synonyms:
[2,2-Dimethyl-1,3-Dioxan-5-Yl)Methanol
1,3-Dioxane-5-methanol, 2,2-dimethyl-
m-Dioxane-5-methanol, 2,2-dimethyl-
2,2-Dimethyl-1,3-dioxane-5-methanol
2,2-Dimethyl-5-hydroxymethyl-1,3-dioxane
[2,2-Dimethyl-1,3-dioxan-5-yl)methanol
2,2-Dimethyl-5-(hydroxymethyl)-1,3-dixoane
Identifiers:
SMILES:
CC1(C)OCC(CO)CO1
InChI:
InChI=1S/C7H14O3/c1-7(2)9-4-6(3-8)5-10-7/h6,8H,3-5H2,1-2H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 146.19 g/mol | Legacy Database |
| cas-canonical-smile | OCC1COC(OC1)(C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H14O3/c1-7(2)9-4-6(3-8)5-10-7/h6,8H,3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=BTAUZIVCHJIXAX-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 197-198 °C None | Legacy Database |
| cas-name | [2,2-Dimethyl-1,3-dioxan-5-yl)methanol None | Legacy Database |
| LogP | 0.37779999999999997 | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 146.094294308 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 38.69 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 36.55879999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 146.18599999999998 g/mol | RDKit |
