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Molecule
Mesitene Lactone
CAS: 675-09-2 · C7H8O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 675-09-2
- Molecular Formula
- C7H8O2
- Molecular Mass
- 124.14 g/mol
Identifiers
CAS Registry Number
675-09-2
SMILES
Cc1cc(C)oc(=O)c1
InChI Key
IXYLIUKQQQXXON-UHFFFAOYSA-N
InChI
InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3
Names and Synonyms
- Mesitene Lactone Synonym
- 2H-Pyran-2-one, 4,6-dimethyl- Synonym
- Sorbic acid, 5-hydroxy-3-methyl-, δ-lactone Synonym
- 4,6-Dimethyl-2H-pyran-2-one Synonym
- 4,6-Dimethyl-α-pyrone Synonym
- Mesitene lactone Synonym
- 2,4-Dimethyl-α-pyrone Synonym
- 4,6-Dimethyl-2-pyrone Synonym
- 4,6-Dimethyl-2-pyranone Synonym
- NSC 402790 Synonym
- 4,6-Dimethylpyran-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 124.14 g/mol | CAS Common Chemistry |
| 124.13899999999998 g/mol | RDKit | |
| 124.139 g/mol | RDKit | |
| Boiling Point | 245 °C | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=CC(=C1)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C7H8O2/c1-5-3-6(2)9-7(8)4-5/h3-4H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IXYLIUKQQQXXON-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 51.5 °C | CAS Common Chemistry |
| Name | Mesitene lactone | CAS Common Chemistry |
| Heavy Atom Count | 9 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 30.21 Ų | RDKit |
| LogP | 1.25664 | RDKit |
| 1.2566 | RDKit | |
| 1.14 | chempirical lib | |
| Molar Refractivity | 34.452 cm³/mol | RDKit |
| Ring Count | 1 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2857 | RDKit |
| 0.29 | chempirical lib | |
| Exact Mass | 124.052429496 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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140
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20
0 ppm
| Shift (ppm) | DEPT | Assignment |
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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 = 124.14 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C7H8O2.
