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Molecule
4-Hydroxy-2(5H)-Furanone
CAS: 541-57-1 · C4H4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 541-57-1
- Molecular Formula
- C4H4O3
- Molecular Mass
- 100.07 g/mol
Identifiers
CAS Registry Number
541-57-1
SMILES
O=C1C=C(O)CO1
InChI Key
JZQBAGOECGRTSA-UHFFFAOYSA-N
InChI
InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1,5H,2H2
Names and Synonyms
- 4-Hydroxy-2(5H)-Furanone Systematic Name
- 2(5H)-Furanone, 4-hydroxy- Synonym
- 4-Hydroxy-2(5H)-furanone Synonym
- 4-Hydroxy-5H-furan-2-one Synonym
- β-Tetronic acid Synonym
- 3-Hydroxy-2H-furan-5-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 100.07 g/mol | CAS Common Chemistry |
| 100.073 g/mol | RDKit | |
| Canonical SMILES | O=C1OCC(O)=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C4H4O3/c5-3-1-4(6)7-2-3/h1,5H,2H2 | CAS Common Chemistry |
| InChI Key | InChIKey=JZQBAGOECGRTSA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 140-141 °C | CAS Common Chemistry |
| Name | 4-Hydroxy-2(5H)-furanone | CAS Common Chemistry |
| Heavy Atom Count | 7 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | -0.01490000000000008 | RDKit |
| -0.0149 | RDKit | |
| Molar Refractivity | 21.670799999999996 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 100.016043988 g/mol | RDKit |
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
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MW = 100.07 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C4H4O3.
