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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 Weight:
126.11099999999998 g/mol
Names and Synonyms:
Triacetic Acid Lactone
2H-Pyran-2-one, 4-hydroxy-6-methyl-
Sorbic acid, 3,5-dihydroxy-, δ-lactone
4-Hydroxy-6-methyl-2H-pyran-2-one
Triacetic acid lactone
4-Hydroxy-6-methylpyran-2-one
4-Hydroxy-6-methyl-α-pyrone
4-Hydroxy-6-methyl-2-pyrone
6-Methyl-4-hydroxy-2-pyrone
NSC 34625
4-Hydroxy-6-methylpyrone
Identifiers:
SMILES:
Cc1cc(O)cc(=O)o1
InChI:
InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,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
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 |
Physical Properties
| Property | Value | Source |
|---|---|---|
| LogP | 0.6538199999999998 | RDKit |
| molecular_mass | 126.11 g/mol | Legacy Database |
| wikipedia_url | https://en.wikipedia.org/wiki/Triacetic_acid_lactone None | Legacy Database |
| cas-canonical-smile | O=C1OC(=CC(O)=C1)C None | Legacy Database |
| cas-inchi | InChI=1S/C6H6O3/c1-4-2-5(7)3-6(8)9-4/h2-3,7H,1H3 None | Legacy Database |
| cas-inchi-key | InChIKey=NSYSSMYQPLSPOD-UHFFFAOYSA-N None | Legacy Database |
| cas-melting-point | 185 °C @ Solvent: Water None | Legacy Database |
| cas-name | 4-Hydroxy-6-methyl-2-pyrone None | Legacy Database |
| wikipedia-name | Triacetic acid lactone None | Legacy Database |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 31.37979999999999 | RDKit |
