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2,5-Dimethyl-4-Methoxy-3(2H)-Furanone
CAS: 4077-47-8 | C7H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4077-47-8
Molecular Formula:
C7H10O3
Molecular Mass:
142.15 g/mol
Names and Synonyms:
2,5-Dimethyl-4-Methoxy-3(2H)-Furanone
3(2H)-Furanone, 4-methoxy-2,5-dimethyl-
4-Methoxy-2,5-dimethyl-3(2H)-furanone
2,5-Dimethyl-4-methoxy-2H-furan-3-one
4-Methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one
Mesifurane
2,5-Dimethyl-4-methoxy-2,3-dihydro-3-furanone
2,5-Dimethyl-4-methoxy-3(2H)-furanone
Mesifuran
Identifiers:
SMILES:
COC1=C(C)OC(C)C1=O
InChI:
InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3
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 | 142.15 g/mol | CAS Common Chemistry |
| 142.15399999999997 g/mol | RDKit | |
| 142.06299418 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 | RDKit |
