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4-Methyl-1,3-Dioxane
CAS: 1120-97-4 | C5H10O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
1120-97-4
Molecular Formula:
C5H10O2
Molecular Mass:
102.13 g/mol
Names and Synonyms:
4-Methyl-1,3-Dioxane
1,3-Dioxane, 4-methyl-
m-Dioxane, 4-methyl-
4-Methyl-1,3-dioxane
4-Methyl-m-dioxane
NSC 292
Identifiers:
SMILES:
CC1CCOCO1
InChI:
InChI=1S/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3
Key Properties
Boiling Point
114 °C
CAS Common Chemistry
Melting Point
-44.5 °C
CAS Common Chemistry
Density
0.98 g/cm³
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 102.13 g/mol | CAS Common Chemistry |
| 102.133 g/mol | RDKit | |
| 102.06807956 g/mol | RDKit | |
| Density | 0.98 g/cm³ | CAS Common Chemistry |
| 0.9758 g/cm3 @ Temp: 20 °C | CAS Common Chemistry | |
| Boiling Point | 114 °C | CAS Common Chemistry |
| Canonical SMILES | O1COC(C)CC1 | CAS Common Chemistry |
| InChI | InChI=1S/C5H10O2/c1-5-2-3-6-4-7-5/h5H,2-4H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=INCCMBMMWVKEGJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -44.5 °C | CAS Common Chemistry |
| Name | 4-Methyl-1,3-dioxane | CAS Common Chemistry |
| Heavy Atom Count | 7 | 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 | 0.7693 | RDKit |
| Molar Refractivity | 25.982999999999986 | RDKit |
