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Molecule
Maltol
CAS: 118-71-8 · C6H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 118-71-8
- Molecular Formula
- C6H6O3
- Molecular Mass
- 126.11 g/mol
Identifiers
CAS Registry Number
118-71-8
SMILES
Cc1occc(=O)c1O
InChI Key
XPCTZQVDEJYUGT-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
Names and Synonyms
- Maltol Synonym
- 4H-Pyran-4-one, 3-hydroxy-2-methyl- Synonym
- 3-Hydroxy-2-methyl-4H-pyran-4-one Synonym
- 3-Hydroxy-2-methyl-4-pyrone Synonym
- 3-Hydroxy-2-methyl-γ-pyrone Synonym
- Larixic acid Synonym
- Larixinic acid Synonym
- Maltol Synonym
- Palatone Synonym
- 2-Methyl-3-hydroxy-4-pyrone Synonym
- 3-Hydroxy-2-methyl-1,4-pyrone Synonym
- 3-Hydroxy-2-methyl-4-pyranone Synonym
- 2-Methyl-3-hydroxypyrone Synonym
- 2-Methyl-3-hydroxypyran-4-one Synonym
- Veltol Synonym
- NSC 2829 Synonym
- NSC 404458 Synonym
- E 636 Synonym
- Larixin Synonym
- Larixin (plant growth regulator) Synonym
- 2-Methyl-4-oxo-4H-pyran-3-ol Synonym
- Methylmaltol Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 126.11 g/mol | CAS Common Chemistry |
| 126.11099999999998 g/mol | RDKit | |
| 126.111 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Maltol | CAS Common Chemistry |
| Canonical SMILES | O=C1C=COC(=C1O)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=XPCTZQVDEJYUGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 161.5 °C | CAS Common Chemistry |
| Name | Maltol | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 50.44 Ų | RDKit |
| 46.53 Ų | chempirical lib | |
| LogP | 0.6538199999999998 | RDKit |
| 0.6538 | RDKit | |
| Molar Refractivity | 31.37979999999999 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 126.031694052 g/mol | RDKit |
| Boiling Point | 140-150 °C @ 20 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
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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 = 126.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O3.
