Back to Search
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 Weight:
142.15399999999997 g/mol
Names and Synonyms:
2,5-Dimethyl-4-Methoxy-3(2H)-Furanone
Mesifuran
2,5-Dimethyl-4-methoxy-3(2H)-furanone
2,5-Dimethyl-4-methoxy-2,3-dihydro-3-furanone
Mesifurane
4-Methoxy-2,5-dimethyl-2,3-dihydrofuran-3-one
2,5-Dimethyl-4-methoxy-2H-furan-3-one
4-Methoxy-2,5-dimethyl-3(2H)-furanone
3(2H)-Furanone, 4-methoxy-2,5-dimethyl-
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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.15 g/mol | Legacy Database |
| cas-canonical-smile | O=C1C(OC)=C(OC1C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O3/c1-4-6(8)7(9-3)5(2)10-4/h4H,1-3H3 None | Legacy Database |
| cas-inchi-key | InChIKey=SIMKGHMLPVDSJE-UHFFFAOYSA-N None | Legacy Database |
| cas-name | 2,5-Dimethyl-4-methoxy-3(2H)-furanone None | Legacy Database |
| LogP | 0.8521 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.15399999999997 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 142.06299418 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 10 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 0 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 1 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 0 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 35.53 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.263 | RDKit |
