Back to Search
Molecule
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
Identifiers
CAS Registry Number
2555-29-5
SMILES
CC(=O)c1c(O)ccc2c(C)cc(=O)oc12
InChI Key
WZOMQVFUPMLOGT-UHFFFAOYSA-N
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
Names and Synonyms
- 8-Acetyl-7-Hydroxy-4-Methylcoumarin Synonym
- 2H-1-Benzopyran-2-one, 8-acetyl-7-hydroxy-4-methyl- Synonym
- Coumarin, 8-acetyl-7-hydroxy-4-methyl- Synonym
- Umbelliferone, 8-acetyl-4-methyl- Synonym
- 8-Acetyl-7-hydroxy-4-methyl-2H-1-benzopyran-2-one Synonym
- 4-Methyl-7-hydroxy-8-acetylcoumarin Synonym
- 7-Hydroxy-8-acetyl-4-methylcoumarin Synonym
- 8-Acetyl-7-hydroxy-4-methylcoumarin Synonym
- 4-Methyl-7-hydroxy-8-acetocoumarin Synonym
- 8-Acetyl-4-methylumbelliferone Synonym
- NSC 19027 Synonym
- 8-Acetyl-4-methyl-7-hydroxycoumarin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 218.21 g/mol | CAS Common Chemistry |
| 218.20799999999994 g/mol | RDKit | |
| 218.208 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 |
| 67.51 Ų | RDKit | |
| 63.6 Ų | chempirical lib | |
| LogP | 2.00962 | RDKit |
| 2.0096 | RDKit | |
| Molar Refractivity | 58.89030000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1667 | RDKit |
| 0.17 | chempirical lib | |
| Exact Mass | 218.0579088 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 218.21 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H10O4.
