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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 Mass:
128.13 g/mol
Names and Synonyms:
Furaneol
3(2H)-Furanone, 4-hydroxy-2,5-dimethyl-
4-Hydroxy-2,5-dimethyl-3(2H)-furanone
2,5-Dimethyl-4-hydroxy-3(2H)-furanone
2,5-Dimethyl-4-hydroxy-2,3-dihydrofuran-3-one
4-Hydroxy-2,5-dimethyl-2H-furan-3-one
2,5-Dimethyl-4,5-dihydrofuran-3-ol-4-one
4-Hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one
Furaneol
2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran
Alletone
Pineapple ketone
4-Hydroxy-2,5-Dimethyl-3-oxo-2,3-dihydrofuran
4-Hydroxy-2,5-dimethyl-3-furanone
2,5-Dimethyl-4-hydroxy-3-oxo-(2H)-furan
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
Key Properties
Melting Point
70 °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 | 128.13 g/mol | CAS Common Chemistry |
| 128.12699999999998 g/mol | RDKit | |
| 128.047344116 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Furaneol | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=C(OC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=INAXVXBDKKUCGI-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 70 °C | CAS Common Chemistry |
| Name | Furaneol | CAS Common Chemistry |
| Heavy Atom Count | 9 | 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 | 0.7637 | RDKit |
| Molar Refractivity | 30.882799999999992 | RDKit |
