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Molecule
2,5-Dimethyl-3(2H)Furanone
CAS: 14400-67-0 · C6H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 14400-67-0
- Molecular Formula
- C6H8O2
- Molecular Mass
- 112.13 g/mol
Identifiers
CAS Registry Number
14400-67-0
SMILES
CC1=CC(=O)C(C)O1
InChI Key
ASOSVCXGWPDUGN-UHFFFAOYSA-N
InChI
InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3
Names and Synonyms
- 2,5-Dimethyl-3(2H)Furanone Systematic Name
- 3(2H)-Furanone, 2,5-dimethyl- Synonym
- 2,5-Dimethyl-3(2H)-furanone Synonym
- 2,5-Dimethyl-2H-furan-3-one Synonym
- 2,3-Dihydro-2,5-dimethyl-3-furanone Synonym
- 2,5-Dimethyl-2,3-dihydrofuran-3-one Synonym
- 2,5-Dimethyl-3(2H)furanone Synonym
- 2,5-Dimethylfuran-3-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 112.13 g/mol | CAS Common Chemistry |
| 112.12799999999999 g/mol | RDKit | |
| 112.128 g/mol | RDKit | |
| Canonical SMILES | O=C1C=C(OC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H8O2/c1-4-3-6(7)5(2)8-4/h3,5H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=ASOSVCXGWPDUGN-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimethyl-3(2H)furanone | CAS Common Chemistry |
| Heavy Atom Count | 8 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 26.3 Ų | RDKit |
| LogP | 0.878 | RDKit |
| Molar Refractivity | 29.31099999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 112.052429496 g/mol | RDKit |
| Boiling Point | 70-72 °C @ 13 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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20
0 ppm
| 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 = 112.13 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H8O2.
