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Molecule
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 Mass
- 142.15 g/mol
Identifiers
CAS Registry Number
698-10-2
SMILES
CCC1OC(=O)C(O)=C1C
InChI Key
IUFQZPBIRYFPFD-UHFFFAOYSA-N
InChI
InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3
Names and Synonyms
- 5-Ethyl-3-Hydroxy-4-Methyl-2(5H)-Furanone Systematic Name
- 2(5H)-Furanone, 5-ethyl-3-hydroxy-4-methyl- Synonym
- 2-Hexenoic acid, 2,4-dihydroxy-3-methyl-, γ-lactone Synonym
- 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone Synonym
- α-Hydroxy-β-methyl-Δα,β-γ-hexenolactone Synonym
- Abhexone Synonym
- α-Hydroxy-β-methyl-γ-hexenolactone Synonym
- Homosotolone Synonym
- 3-Hydroxy-4-methyl-5-ethyl-2(5H)-furanone Synonym
- Abhexon Synonym
- 2-Ethyl-4-hydroxy-3-methyl-2H-furan-5-one 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=C1OC(C(=C1O)C)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H10O3/c1-3-5-4(2)6(8)7(9)10-5/h5,8H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IUFQZPBIRYFPFD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 31-33 °C | CAS Common Chemistry |
| Name | 5-Ethyl-3-hydroxy-4-methyl-2(5H)-furanone | CAS Common Chemistry |
| Heavy Atom Count | 10 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 0 | RDKit |
| Topological Polar Surface Area | 46.53 Ų | RDKit |
| LogP | 1.1538 | RDKit |
| 1.2 | chempirical lib | |
| Molar Refractivity | 35.49979999999999 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 |
| Boiling Point | 135-137 °C @ 4 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
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.
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.
