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8-Acetyl-7-Hydroxy-4-Methylcoumarin
CAS: 2555-29-5 | C12H10O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
2555-29-5
Molecular Formula:
C12H10O4
Molecular Mass:
218.21 g/mol
Names and Synonyms:
8-Acetyl-7-Hydroxy-4-Methylcoumarin
2H-1-Benzopyran-2-one, 8-acetyl-7-hydroxy-4-methyl-
Coumarin, 8-acetyl-7-hydroxy-4-methyl-
Umbelliferone, 8-acetyl-4-methyl-
8-Acetyl-7-hydroxy-4-methyl-2H-1-benzopyran-2-one
4-Methyl-7-hydroxy-8-acetylcoumarin
7-Hydroxy-8-acetyl-4-methylcoumarin
8-Acetyl-7-hydroxy-4-methylcoumarin
4-Methyl-7-hydroxy-8-acetocoumarin
8-Acetyl-4-methylumbelliferone
NSC 19027
8-Acetyl-4-methyl-7-hydroxycoumarin
Identifiers:
SMILES:
CC(=O)c1c(O)ccc2c(C)cc(=O)oc12
InChI:
InChI=1S/C12H10O4/c1-6-5-10(15)16-12-8(6)3-4-9(14)11(12)7(2)13/h3-5,14H,1-2H3
Key Properties
Melting Point
168 °C @ Solvent: Ethanol
CAS Common Chemistry
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
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.21 g/mol | CAS Common Chemistry |
| 218.20799999999994 g/mol | RDKit | |
| 218.0579088 g/mol | RDKit | |
| Canonical SMILES | O=C1OC2=C(C=CC(O)=C2C(=O)C)C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H10O4/c1-6-5-10(15)16-12-8(6)3-4-9(14)11(12)7(2)13/h3-5,14H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=WZOMQVFUPMLOGT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 168 °C @ Solvent: Ethanol | CAS Common Chemistry |
| Name | 8-Acetyl-7-hydroxy-4-methylcoumarin | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 67.50999999999999 Ų | RDKit |
| LogP | 2.00962 | RDKit |
| Molar Refractivity | 58.89030000000002 | RDKit |
