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Molecule
2,5-Dimethyl-4-Methoxy-3(2H)-Furanone
CAS: 4077-47-8 · C7H10O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4077-47-8
- Molecular Formula
- C7H10O3
- Molecular Mass
- 142.15 g/mol
Identifiers
CAS Registry Number
4077-47-8
SMILES
COC1=C(C)OC(C)C1=O
InChI Key
SIMKGHMLPVDSJE-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3
Names and Synonyms
- 2,5-Dimethyl-4-Methoxy-3(2H)-Furanone Systematic Name
- 3(2H)-Furanone, 4-methoxy-2,5-dimethyl- Synonym
- 4-Methoxy-2,5-dimethyl-3(2H)-furanone Synonym
- 2,5-Dimethyl-4-methoxy-2H-furan-3-one Synonym
- 4-Methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one Synonym
- Mesifurane Synonym
- 2,5-Dimethyl-4-methoxy-2,3-dihydro-3-furanone Synonym
- 2,5-Dimethyl-4-methoxy-3(2H)-furanone Synonym
- Mesifuran Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 142.15 g/mol | CAS Common Chemistry |
| 142.15399999999997 g/mol | RDKit | |
| 142.154 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC)=C(OC1C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SIMKGHMLPVDSJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,5-Dimethyl-4-methoxy-3(2H)-furanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 35.53 Ų | RDKit |
| LogP | 0.8521 | RDKit |
| Molar Refractivity | 35.263 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5714 | RDKit |
| 0.57 | chempirical lib | |
| Exact Mass | 142.06299418 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 142.15 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H10O3.
