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Molecule
3-Oxotetrahydrofuran
CAS: 22929-52-8 · C4H6O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22929-52-8
- Molecular Formula
- C4H6O2
- Molecular Mass
- 86.09 g/mol
Identifiers
CAS Registry Number
22929-52-8
SMILES
O=C1CCOC1
InChI Key
JLPJFSCQKHRSQR-UHFFFAOYSA-N
InChI
InChI=1S/C4H6O2/c5-4-1-2-6-3-4/h1-3H2
Names and Synonyms
- 3-Oxotetrahydrofuran Systematic Name
- 3(2H)-Furanone, dihydro- Synonym
- Dihydro-3(2H)-furanone Synonym
- 3-Oxotetrahydrofuran Synonym
- Oxolan-3-one Synonym
- Dihydrofuran-3-one Synonym
- 4,5-Dihydro-3(2H)-furanone Synonym
- Dihydrofuran-3(2H)-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 86.09 g/mol | CAS Common Chemistry |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1124 g/cm3 @ 420 °C | CAS Common Chemistry | |
| Canonical SMILES | O=C1COCC1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H6O2/c5-4-1-2-6-3-4/h1-3H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JLPJFSCQKHRSQR-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-Oxotetrahydrofuran | CAS Common Chemistry |
| Heavy Atom Count | 6 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | -0.0242 | RDKit |
| Molar Refractivity | 20.442999999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.75 | RDKit |
| Exact Mass | 86.036779432 g/mol | RDKit |
| Boiling Point | 92-94 °C @ 15 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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
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MW = 86.09 g/mol; density = 1.110 g/mL. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H6O2.
