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3-Hydroxy-4-Pyrone
CAS: 496-63-9 | C5H4O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
496-63-9
Molecular Formula:
C5H4O3
Molecular Mass:
112.08 g/mol
Names and Synonyms:
3-Hydroxy-4-Pyrone
4H-Pyran-4-one, 3-hydroxy-
3-Hydroxy-4H-pyran-4-one
Pyromeconic acid
3-Hydroxypyran-4-one
Pyrocomenic acid
3-Hydroxy-4-pyrone
NSC 78608
Identifiers:
SMILES:
O=c1ccocc1O
InChI:
InChI=1S/C5H4O3/c6-4-1-2-8-3-5(4)7/h1-3,7H
Key Properties
Melting Point
117-118 °C
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 | 112.08 g/mol | CAS Common Chemistry |
| 112.08399999999999 g/mol | RDKit | |
| 112.016043988 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 | RDKit |
