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4,4-Dimethyl-1,3-Dioxane
CAS: 766-15-4 | C6H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
766-15-4
Molecular Formula:
C6H12O2
Molecular Weight:
116.16 g/mol
Names and Synonyms:
4,4-Dimethyl-1,3-Dioxane
1,3-Dioxane, 4,4-dimethyl-
m-Dioxane, 4,4-dimethyl-
4,4-Dimethyl-1,3-dioxane
4,4-Dimethyl-m-dioxane
Identifiers:
SMILES:
CC1(C)CCOCO1
InChI:
InChI=1S/C6H12O2/c1-6(2)3-4-7-5-8-6/h3-5H2,1-2H3
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 | 116.16 g/mol | Legacy Database |
| density | 0.96 g/cm³ | Legacy Database |
| cas-boiling-point | 131.0-132.5 °C None | Legacy Database |
| cas-canonical-smile | O1COC(C)(C)CC1 None | Legacy Database |
| cas-density | 0.9634 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C6H12O2/c1-6(2)3-4-7-5-8-6/h3-5H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GDKSTFXHMBGCPG-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 4,4-Dimethyl-1,3-dioxane None | Legacy Database |
| LogP | 1.1594 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 116.16 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 116.083729624 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 18.46 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.599999999999984 | RDKit |
