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Molecule
Ethyl Maltol
CAS: 4940-11-8 · C7H8O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4940-11-8
- Molecular Formula
- C7H8O3
- Molecular Mass
- 140.14 g/mol
Identifiers
CAS Registry Number
4940-11-8
SMILES
CCc1occc(=O)c1O
InChI Key
YIKYNHJUKRTCJL-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3
Names and Synonyms
- Ethyl Maltol Common Name
- 4H-Pyran-4-one, 2-ethyl-3-hydroxy- Synonym
- 2-Ethyl-3-hydroxy-4H-pyran-4-one Synonym
- 2-Ethylpyromeconic acid Synonym
- 3-Hydroxy-2-ethyl-1,4-pyrone Synonym
- 3-Hydroxy-2-ethyl-4-pyrone Synonym
- 3-Hydroxy-2-ethyl-γ-pyrone Synonym
- 2-Ethyl-3-hydroxy-4-pyrone Synonym
- Veltol plus Synonym
- Ethyl maltol Synonym
- NSC 638851 Synonym
- 2-Ethyl-3-hydroxypyran-4-one Synonym
- 2-Ethyl-3-hydroxy-pyran-4-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 140.14 g/mol | CAS Common Chemistry |
| 140.13799999999998 g/mol | RDKit | |
| 140.138 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ethyl_maltol | CAS Common Chemistry |
| Canonical SMILES | O=C1C=COC(=C1O)CC | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O3/c1-2-6-7(9)5(8)3-4-10-6/h3-4,9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YIKYNHJUKRTCJL-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 89-93 °C | CAS Common Chemistry |
| Name | Ethyl maltol | 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 | 1 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| 46.53 Ų | chempirical lib | |
| LogP | 0.9077999999999999 | RDKit |
| 0.9078 | RDKit | |
| 0.85 | chempirical lib | |
| Molar Refractivity | 36.0208 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 140.047344116 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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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 = 140.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O3.
