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5-Hydroxy-4-Methyl-2(5H)-Furanone
CAS: 40834-42-2 | C5H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
40834-42-2
Molecular Formula:
C5H6O3
Molecular Weight:
114.09999999999998 g/mol
Names and Synonyms:
5-Hydroxy-4-Methyl-2(5H)-Furanone
2-Hydroxy-3-methyl-2H-furan-5-one
γ-Hydroxy-β-methylbutenolide
5-Hydroxy-4-methyl-5H-furan-2-one
4-Methyl-5-hydroxy-2(5H)-furanone
4-Hydroxy-3-methylbut-2-en-4-olide
5-Hydroxy-4-methyl-2(5H)-furanone
2(5H)-Furanone, 5-hydroxy-4-methyl-
Identifiers:
SMILES:
CC1=CC(=O)OC1O
InChI:
InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,5,7H,1H3
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 114.10 g/mol | Legacy Database |
| cas-boiling-point | 113 °C @ Press: 0.05 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(O)C(=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C5H6O3/c1-3-2-4(6)8-5(3)7/h2,5,7H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XRNPHZPFAWLRNJ-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 5-Hydroxy-4-methyl-2(5H)-furanone None | Legacy Database |
| LogP | -0.1921 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 114.09999999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 114.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 8 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 46.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 25.855799999999988 | RDKit |
