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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 Weight:
126.11099999999998 g/mol
Names and Synonyms:
Maltol
4H-Pyran-4-one, 3-hydroxy-2-methyl-
3-Hydroxy-2-methyl-4H-pyran-4-one
3-Hydroxy-2-methyl-4-pyrone
3-Hydroxy-2-methyl-γ-pyrone
Larixic acid
Larixinic acid
Maltol
Palatone
2-Methyl-3-hydroxy-4-pyrone
3-Hydroxy-2-methyl-1,4-pyrone
3-Hydroxy-2-methyl-4-pyranone
2-Methyl-3-hydroxypyrone
2-Methyl-3-hydroxypyran-4-one
Veltol
NSC 2829
NSC 404458
E 636
Larixin
Larixin (plant growth regulator)
2-Methyl-4-oxo-4H-pyran-3-ol
Methylmaltol
Identifiers:
SMILES:
Cc1occc(=O)c1O
InChI:
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
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 | 126.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Maltol None | Legacy Database |
| cas-boiling-point | 140-150 °C @ Press: 20 Torr None | Legacy Database |
| cas-canonical-smile | O=C1C=COC(=C1O)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=XPCTZQVDEJYUGT-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 161.5 °C None | Legacy Database |
| cas-name | Maltol None | Legacy Database |
| wikipedia-name | Maltol None | Legacy Database |
| LogP | 0.6538199999999998 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 126.11099999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 126.031694052 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 3 count | RDKit |
| Hydrogen Bond Donors | 1 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 0 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 1 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 50.44 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.37979999999999 | RDKit |
