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Molecule
4-Hydroxy-5-Methyl-3(2H)-Furanone
CAS: 19322-27-1 · C5H6O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19322-27-1
- Molecular Formula
- C5H6O3
- Molecular Mass
- 114.10 g/mol
Identifiers
CAS Registry Number
19322-27-1
SMILES
CC1=C(O)C(=O)CO1
InChI Key
DLVYTANECMRFGX-UHFFFAOYSA-N
InChI
InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
Names and Synonyms
- 4-Hydroxy-5-Methyl-3(2H)-Furanone Systematic Name
- 3(2H)-Furanone, 4-hydroxy-5-methyl- Synonym
- 4-Hydroxy-5-methyl-3(2H)-furanone Synonym
- 5-Methyl-4-hydroxy-2,3-dihydrofuran-3-one Synonym
- 4-Hydroxy-5-methyl-2,3-dihydrofuran-3-one Synonym
- 5-Methyl-4-hydroxy-3(2H)-furanone Synonym
- Norfuraneol Synonym
- Norfuronol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 114.10 g/mol | CAS Common Chemistry |
| 114.1 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C(OC1)C | CAS Common Chemistry |
| InChI | InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DLVYTANECMRFGX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 127-128 °C @ Solvent: Diethyl ether, Ligroine | CAS Common Chemistry |
| Name | 4-Hydroxy-5-methyl-3(2H)-furanone | 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 | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 0.37520000000000003 | RDKit |
| 0.3752 | RDKit | |
| Molar Refractivity | 26.287799999999994 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.4 | RDKit |
| Exact Mass | 114.031694052 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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 = 114.10 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C5H6O3.
