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Homofuraneol
CAS: 27538-10-9 | C7H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
27538-10-9
Molecular Formula:
C7H10O3
Molecular Weight:
142.15399999999997 g/mol
Names and Synonyms:
Homofuraneol
2-Ethyl-4-hydroxy-5-methylfuran-3-one
HEMF
Homofuraneol
2-Methyl-3-hydroxy-5-ethylfuran-4-one
4-Hydroxy-2-ethyl-5-methyl-3(2H)-furanone
4-Hydroxy-5-methyl-2-ethyl-2,3-dihydrofuran-3-one
2-Methyl-5-ethyl-4,5-dihydrofuran-3-ol-4-one
4-Hydroxy-2-ethyl-5-methyl-2,3-dihydrofuran-3-one
2-Ethyl-4-hydroxy-5-methyl-3(2H)-furanone
3(2H)-Furanone, 2-ethyl-4-hydroxy-5-methyl-
Identifiers:
SMILES:
CCC1OC(C)=C(O)C1=O
InChI:
InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3
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
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 | 1 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 | 46.53 Ų | RDKit |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 1.1538 | RDKit |
| molecular_mass | 142.15 g/mol | Legacy Database |
| cas-boiling-point | 103 °C @ Press: 15 Torr None | Legacy Database |
| cas-canonical-smile | O=C1C(O)=C(OC1CC)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O3/c1-3-5-7(9)6(8)4(2)10-5/h5,8H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=GWCRPYGYVRXVLI-UHFFFAOYSA-N None | Legacy Database |
| cas-name | Homofuraneol None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.499799999999986 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 142.15399999999997 g/mol | RDKit |
