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Mesitene Lactone
CAS: 675-09-2 | C7H8O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
675-09-2
Molecular Formula:
C7H8O2
Molecular Weight:
124.13899999999998 g/mol
Names and Synonyms:
Mesitene Lactone
2H-Pyran-2-one, 4,6-dimethyl-
Sorbic acid, 5-hydroxy-3-methyl-, δ-lactone
4,6-Dimethyl-2H-pyran-2-one
4,6-Dimethyl-α-pyrone
Mesitene lactone
2,4-Dimethyl-α-pyrone
4,6-Dimethyl-2-pyrone
4,6-Dimethyl-2-pyranone
NSC 402790
4,6-Dimethylpyran-2-one
Identifiers:
SMILES:
Cc1cc(C)oc(=O)c1
InChI:
InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,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 | 124.14 g/mol | Legacy Database |
| cas-boiling-point | 245 °C None | Legacy Database |
| cas-canonical-smile | O=C1OC(=CC(=C1)C)C None | Legacy Database |
| cas-inchi | InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3 None | Legacy Database |
| cas-inchi-key | InChIKey=IXYLIUKQQQXXON-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 51.5 °C None | Legacy Database |
| cas-name | Mesitene lactone None | Legacy Database |
| LogP | 1.25664 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 124.13899999999998 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 124.052429496 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 9 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 2 count | RDKit |
| Hydrogen Bond Donors | 0 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 | 30.21 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 34.452 | RDKit |
