Back to Search
Molecule
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 Mass
- 74.08 g/mol
Identifiers
CAS Registry Number
646-06-0
SMILES
C1COCO1
InChI Key
WNXJIVFYUVYPPR-UHFFFAOYSA-N
InChI
InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2
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
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 74.08 g/mol | CAS Common Chemistry |
| 74.079 g/mol | RDKit | |
| Density | 1.06 g/cm³ | CAS Common Chemistry |
| 1.0600 g/cm3 @ 20 °C | CAS Common Chemistry | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Dioxolane | CAS Common Chemistry |
| Canonical SMILES | O1COCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C3H6O2/c1-2-5-3-4-1/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=WNXJIVFYUVYPPR-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | -95 °C | CAS Common Chemistry |
| Name | 1,3-Dioxolane | CAS Common Chemistry |
| Dioxolane | CAS Common Chemistry | |
| Heavy Atom Count | 5 | 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 | -0.009299999999999975 | RDKit |
| -0.0093 | RDKit | |
| Molar Refractivity | 16.771000000000004 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 1.0 | RDKit |
| Exact Mass | 74.036779432 g/mol | RDKit |
| Boiling Point | 78 °C @ 765 Torr | CAS Common Chemistry |
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 = 74.08 g/mol; density = 1.060 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C3H6O2.
