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Molecule
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
Identifiers
CAS Registry Number
3658-77-3
SMILES
CC1=C(O)C(=O)C(C)O1
InChI Key
INAXVXBDKKUCGI-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O3/c1-3-5(7)6(8)4(2)9-3/h3,8H,1-2H3
Names and Synonyms
- Furaneol Common Name
- 3(2H)-Furanone, 4-hydroxy-2,5-dimethyl- Synonym
- 4-Hydroxy-2,5-dimethyl-3(2H)-furanone Synonym
- 2,5-Dimethyl-4-hydroxy-3(2H)-furanone Synonym
- 2,5-Dimethyl-4-hydroxy-2,3-dihydrofuran-3-one Synonym
- 4-Hydroxy-2,5-dimethyl-2H-furan-3-one Synonym
- 2,5-Dimethyl-4,5-dihydrofuran-3-ol-4-one Synonym
- 4-Hydroxy-2,5-dimethyl-2,3-dihydrofuran-3-one Synonym
- Furaneol Synonym
- 2,5-Dimethyl-3-hydroxy-4-oxo-4,5-dihydrofuran Synonym
- Alletone Synonym
- Pineapple ketone Synonym
- 4-Hydroxy-2,5-Dimethyl-3-oxo-2,3-dihydrofuran Synonym
- 4-Hydroxy-2,5-dimethyl-3-furanone Synonym
- 2,5-Dimethyl-4-hydroxy-3-oxo-(2H)-furan Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 128.13 g/mol | CAS Common Chemistry |
| 128.12699999999998 g/mol | RDKit | |
| 128.127 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 |
| 0.81 | chempirical lib | |
| Molar Refractivity | 30.882799999999992 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 128.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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20
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| 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 = 128.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O3.
