Back to Search
Molecule
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 Mass
- 116.16 g/mol
Identifiers
CAS Registry Number
766-15-4
SMILES
CC1(C)CCOCO1
InChI Key
GDKSTFXHMBGCPG-UHFFFAOYSA-N
InChI
InChI=1S/C6H12O2/c1-6(2)3-4-7-5-8-6/h3-5H2,1-2H3
Names and Synonyms
- 4,4-Dimethyl-1,3-Dioxane Synonym
- 1,3-Dioxane, 4,4-dimethyl- Synonym
- m-Dioxane, 4,4-dimethyl- Synonym
- 4,4-Dimethyl-1,3-dioxane Synonym
- 4,4-Dimethyl-m-dioxane Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 116.16 g/mol | CAS Common Chemistry |
| Density | 0.96 g/cm³ | CAS Common Chemistry |
| 0.9634 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Boiling Point | 131.0-132.5 °C | CAS Common Chemistry |
| Canonical SMILES | O1COC(C)(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C6H12O2/c1-6(2)3-4-7-5-8-6/h3-5H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GDKSTFXHMBGCPG-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4,4-Dimethyl-1,3-dioxane | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 18.46 Ų | RDKit |
| LogP | 1.1594 | RDKit |
| Molar Refractivity | 30.599999999999984 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 116.083729624 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 116.16 g/mol; density = 0.960 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H12O2.
