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3-Oxotetrahydrofuran
CAS: 22929-52-8 | C4H6O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22929-52-8
Molecular Formula:
C4H6O2
Molecular Mass:
86.09 g/mol
Names and Synonyms:
3-Oxotetrahydrofuran
3(2H)-Furanone, dihydro-
Dihydro-3(2H)-furanone
3-Oxotetrahydrofuran
Oxolan-3-one
Dihydrofuran-3-one
4,5-Dihydro-3(2H)-furanone
Dihydrofuran-3(2H)-one
Identifiers:
SMILES:
O=C1CCOC1
InChI:
InChI=1S/C4H6O2/c5-4-1-2-6-3-4/h1-3H2
Key Properties
Boiling Point
92-94 °C @ Press: 15 Torr
CAS Common Chemistry
Density
1.11 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 | 86.09 g/mol | CAS Common Chemistry |
| 86.036779432 g/mol | RDKit | |
| Density | 1.11 g/cm³ | CAS Common Chemistry |
| 1.1124 g/cm3 @ Temp: 420 °C | CAS Common Chemistry | |
| Boiling Point | 92-94 °C @ Press: 15 Torr | 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 | RDKit |
