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4-Hydroxy-2(5H)-Furanone
CAS: 541-57-1 | C4H4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
541-57-1
Molecular Formula:
C4H4O3
Molecular Weight:
100.073 g/mol
Names and Synonyms:
4-Hydroxy-2(5H)-Furanone
3-Hydroxy-2H-furan-5-one
β-Tetronic acid
4-Hydroxy-5H-furan-2-one
4-Hydroxy-2(5H)-furanone
2(5H)-Furanone, 4-hydroxy-
Identifiers:
SMILES:
O=C1C=C(O)CO1
InChI:
InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1,5H,2H2
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 100.07 g/mol | Legacy Database |
| cas-canonical-smile | O=C1OCC(O)=C1 None | Legacy Database |
| cas-inchi | InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1,5H,2H2 None | Legacy Database |
| cas-inchi-key | InChIKey=JZQBAGOECGRTSA-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 140-141 °C None | Legacy Database |
| cas-name | 4-Hydroxy-2(5H)-furanone None | Legacy Database |
| LogP | -0.01490000000000008 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 100.073 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 100.016043988 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 7 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 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 | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 21.670799999999996 | RDKit |
