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Molecule
3-Hydroxy-4-Pyrone
CAS: 496-63-9 · C5H4O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 496-63-9
- Molecular Formula
- C5H4O3
- Molecular Mass
- 112.08 g/mol
Identifiers
CAS Registry Number
496-63-9
SMILES
O=c1ccocc1O
InChI Key
VEYIMQVTPXPUHA-UHFFFAOYSA-N
InChI
InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H
Names and Synonyms
- 3-Hydroxy-4-Pyrone Systematic Name
- 4H-Pyran-4-one, 3-hydroxy- Synonym
- 3-Hydroxy-4H-pyran-4-one Synonym
- Pyromeconic acid Synonym
- 3-Hydroxypyran-4-one Synonym
- Pyrocomenic acid Synonym
- 3-Hydroxy-4-pyrone Synonym
- NSC 78608 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.08 g/mol | CAS Common Chemistry |
| 112.08399999999999 g/mol | RDKit | |
| 112.084 g/mol | RDKit | |
| Canonical SMILES | O=C1C=COC=C1O | CAS Common Chemistry |
| InChI | InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H | CAS Common Chemistry |
| InChI Key | InChIKey=VEYIMQVTPXPUHA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 117-118 °C | CAS Common Chemistry |
| Name | 3-Hydroxy-4-pyrone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| LogP | 0.3454 | RDKit |
| Molar Refractivity | 26.642799999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 112.016043988 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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120
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 112.08 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H4O3.
