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Molecule
Sotolon
CAS: 28664-35-9 · C6H8O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 28664-35-9
- Molecular Formula
- C6H8O3
- Molecular Mass
- 128.13 g/mol
Identifiers
CAS Registry Number
28664-35-9
SMILES
CC1=C(O)C(=O)OC1C
InChI Key
UNYNVICDCJHOPO-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3
Names and Synonyms
- Sotolon Common Name
- 2(5H)-Furanone, 3-hydroxy-4,5-dimethyl- Synonym
- 3-Hydroxy-4,5-dimethyl-2(5H)-furanone Synonym
- 3,4-Dimethyl-2-hydroxy-2-butan-1,4-olide Synonym
- Sotolone Synonym
- 4,5-Dimethyl-3-hydroxy-2(5H)-furanone Synonym
- Sautalone Synonym
- 4,5-Dimethyl-3-hydroxy-2,5-dihydrofuran-2-one Synonym
- Sotolon 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/Sotolon | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(C(=C1O)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O3/c1-3-4(2)9-6(8)5(3)7/h4,7H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UNYNVICDCJHOPO-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Sotolone | 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 |
| Boiling Point | 82-84 °C @ 0.02 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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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.
