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Furaneol
CAS: 3658-77-3 | C6H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3658-77-3
Molecular Formula:
C6H8O3
Molecular Weight:
128.12699999999998 g/mol
Names and Synonyms:
Furaneol
2,5-Dimethyl-4-hydroxy-3-oxo-(2H)-furan
4-Hydroxy-2,5-dimethyl-3-furanone
4-Hydroxy-2,5-Dimethyl-3-oxo-2,3-dihydrofuran
Pineapple ketone
Alletone
2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran
Furaneol
4-Hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one
2,5-Dimethyl-4,5-dihydrofuran-3-ol-4-one
4-Hydroxy-2,5-dimethyl-2H-furan-3-one
2,5-Dimethyl-4-hydroxy-2,3-dihydrofuran-3-one
2,5-Dimethyl-4-hydroxy-3(2H)-furanone
4-Hydroxy-2,5-dimethyl-3(2H)-furanone
3(2H)-Furanone, 4-hydroxy-2,5-dimethyl-
Identifiers:
SMILES:
CC1=C(O)C(=O)C(C)O1
InChI:
InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3
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
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 128.12699999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 128.047344116 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.7637 | RDKit |
| molecular_mass | 128.13 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Furaneol None | Legacy Database |
| cas-canonical-smile | O=C1C(O)=C(OC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=INAXVXBDKKUCGI-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 70 °C None | Legacy Database |
| cas-name | Furaneol None | Legacy Database |
| wikipedia-name | Furaneol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 30.882799999999992 | RDKit |
