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4-Hydroxy-5-Methyl-3(2H)-Furanone
CAS: 19322-27-1 | C5H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19322-27-1
Molecular Formula:
C5H6O3
Molecular Mass:
114.10 g/mol
Names and Synonyms:
4-Hydroxy-5-Methyl-3(2H)-Furanone
3(2H)-Furanone, 4-hydroxy-5-methyl-
4-Hydroxy-5-methyl-3(2H)-furanone
5-Methyl-4-hydroxy-2,3-dihydrofuran-3-one
4-Hydroxy-5-methyl-2,3-dihydrofuran-3-one
5-Methyl-4-hydroxy-3(2H)-furanone
Norfuraneol
Norfuronol
Identifiers:
SMILES:
CC1=C(O)C(=O)CO1
InChI:
InChI=1S/C5H6O3/c1-3-5(7)4(6)2-8-3/h7H,2H2,1H3
Key Properties
Melting Point
127-128 °C @ Solvent: Diethyl ether, Ligroine
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 | 114.10 g/mol | CAS Common Chemistry |
| 114.1 g/mol | RDKit | |
| 114.031694052 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 |
| Molar Refractivity | 26.287799999999994 | RDKit |
