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Dioxolane
CAS: 646-06-0 | C3H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
646-06-0
Molecular Formula:
C3H6O2
Molecular Weight:
74.079 g/mol
Names and Synonyms:
Dioxolane
Synonym
1,3-Dioxolane
Synonym
Dioxolane
Synonym
1,3-Dioxole, dihydro-
Synonym
Formal glycol
Synonym
Glycolformal
Synonym
1,3-Dioxolan
Synonym
1,3-Dioxacyclopentane
Synonym
Ethylene glycol formal
Synonym
5-Crown-2
Synonym
DIOX
Synonym
Identifiers:
SMILES:
C1COCO1
InChI:
InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2
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 |
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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 |
|---|---|---|
| molecular_mass | 74.08 g/mol | Legacy Database |
| density | 1.06 g/cm³ | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Dioxolane None | Legacy Database |
| cas-boiling-point | 78 °C @ Press: 765 Torr None | Legacy Database |
| cas-canonical-smile | O1COCC1 None | Legacy Database |
| cas-density | 1.0600 g/cm3 @ Temp: 20 °C None | Legacy Database |
| cas-inchi | InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 None | Legacy Database |
| cas-inchi-key | InChIKey=WNXJIVFYUVYPPR-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | -95 °C None | Legacy Database |
| cas-name | 1,3-Dioxolane None | Legacy Database |
| wikipedia-name | Dioxolane None | Legacy Database |
| LogP | -0.009299999999999975 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 74.079 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 74.036779432 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 5 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 | 16.771000000000004 | RDKit |