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Molecule
Triacetic Acid Lactone
CAS: 675-10-5 · C6H6O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 675-10-5
- Molecular Formula
- C6H6O3
- Molecular Mass
- 126.11 g/mol
Identifiers
CAS Registry Number
675-10-5
SMILES
Cc1cc(O)cc(=O)o1
InChI Key
NSYSSMYQPLSPOD-UHFFFAOYSA-N
InChI
InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3
Names and Synonyms
- Triacetic Acid Lactone Synonym
- 2H-Pyran-2-one, 4-hydroxy-6-methyl- Synonym
- Sorbic acid, 3,5-dihydroxy-, δ-lactone Synonym
- 4-Hydroxy-6-methyl-2H-pyran-2-one Synonym
- Triacetic acid lactone Synonym
- 4-Hydroxy-6-methylpyran-2-one Synonym
- 4-Hydroxy-6-methyl-α-pyrone Synonym
- 4-Hydroxy-6-methyl-2-pyrone Synonym
- 6-Methyl-4-hydroxy-2-pyrone Synonym
- NSC 34625 Synonym
- 4-Hydroxy-6-methylpyrone 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/Triacetic_acid_lactone | CAS Common Chemistry |
| Canonical SMILES | O=C1OC(=CC(O)=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NSYSSMYQPLSPOD-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 185 °C @ Solvent: Water | CAS Common Chemistry |
| Name | 4-Hydroxy-6-methyl-2-pyrone | CAS Common Chemistry |
| Triacetic acid lactone | 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 |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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8
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2
1
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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40
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 = 126.11 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C6H6O3.
