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2-Methyl-1,3-Dioxolane
CAS: 497-26-7 | C4H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
497-26-7
Molecular Formula:
C4H8O2
Molecular Weight:
88.106 g/mol
Names and Synonyms:
2-Methyl-1,3-Dioxolane
Common Name
NSC 5209
Synonym
Methyl dioxolane
Synonym
2-Methyl-1,3-dioxacyclopentane
Synonym
2-Methyldioxolane
Synonym
2-Methyl-1,3-dioxolane
Synonym
1,3-Dioxolane, 2-methyl-
Synonym
Identifiers:
SMILES:
CC1OCCO1
InChI:
InChI=1S/C4H8O2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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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 |
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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 |
|---|---|---|
| cas-inchi-key | InChIKey=HTWIZMNMTWYQRN-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2-Methyl-1,3-dioxolane None | Legacy Database |
| LogP | 0.3792 | RDKit |
| molecular_mass | 88.11 g/mol | Legacy Database |
| density | 0.98 g/cm³ | Legacy Database |
| cas-boiling-point | 81.5 °C None | Legacy Database |
| cas-canonical-smile | O1CCOC1C None | Legacy Database |
| cas-density | 0.9795 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C4H8O2/c1-4-5-2-3-6-4/h4H,2-3H2,1H3 None | Legacy Database |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 88.106 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 88.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 6 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 | 21.365999999999993 | RDKit |