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5-Ethyl-3-Hydroxy-4-Methyl-2(5H)-Furanone
CAS: 698-10-2 | C7H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
698-10-2
Molecular Formula:
C7H10O3
Molecular Weight:
142.15399999999997 g/mol
Names and Synonyms:
5-Ethyl-3-Hydroxy-4-Methyl-2(5H)-Furanone
2-Ethyl-4-hydroxy-3-methyl-2H-furan-5-one
Abhexon
3-Hydroxy-4-methyl-5-ethyl-2(5H)-furanone
Homosotolone
α-Hydroxy-β-methyl-γ-hexenolactone
Abhexone
α-Hydroxy-β-methyl-Δα,β-γ-hexenolactone
5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone
2-Hexenoic acid, 2,4-dihydroxy-3-methyl-, γ-lactone
2(5H)-Furanone, 5-ethyl-3-hydroxy-4-methyl-
Identifiers:
SMILES:
CCC1OC(=O)C(O)=C1C
InChI:
InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)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
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 142.15 g/mol | Legacy Database |
| cas-boiling-point | 135-137 °C @ Press: 4 Torr None | Legacy Database |
| cas-canonical-smile | O=C1OC(C(=C1O)C)CC None | Legacy Database |
| cas-inchi | InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IUFQZPBIRYFPFD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 31-33 °C None | Legacy Database |
| cas-name | 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone None | Legacy Database |
| LogP | 1.1538 | 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 | 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 |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 35.49979999999999 | RDKit |
