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Molecule
7-Methoxy-4-Methylcoumarin
CAS: 2555-28-4 · C11H10O3
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 2555-28-4
- Molecular Formula
- C11H10O3
- Molecular Mass
- 190.20 g/mol
Identifiers
CAS Registry Number
2555-28-4
SMILES
COc1ccc2c(C)cc(=O)oc2c1
InChI Key
UDFPKNSWSYBIHO-UHFFFAOYSA-N
InChI
InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3
Names and Synonyms
- 7-Methoxy-4-Methylcoumarin Synonym
- 2H-1-Benzopyran-2-one, 7-methoxy-4-methyl- Synonym
- Coumarin, 7-methoxy-4-methyl- Synonym
- Herniarin, 4-methyl- Synonym
- 7-Methoxy-4-methyl-2H-1-benzopyran-2-one Synonym
- 7-Methoxy-4-methylcoumarin Synonym
- 4-Methyl-7-methoxycoumarin Synonym
- 4-Methylherniarin Synonym
- 4-Methylumbelliferone methyl ether Synonym
- NSC 688805 Synonym
- 7-Methoxy-4-methyl-2H-chromen-2-one Synonym
- 7-Methyloxy-4-methylcoumarin Synonym
- 7-Methoxy-4-methyl-chromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 190.20 g/mol | CAS Common Chemistry |
| 190.19799999999998 g/mol | RDKit | |
| 190.198 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(OC)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C11H10O3/c1-7-5-11(12)14-10-6-8(13-2)3-4-9(7)10/h3-6H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UDFPKNSWSYBIHO-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 159 °C | CAS Common Chemistry |
| Name | 7-Methoxy-4-methylcoumarin | CAS Common Chemistry |
| Heavy Atom Count | 14 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| 35.53 Ų | chempirical lib | |
| LogP | 2.11002 | RDKit |
| 2.11 | RDKit | |
| Molar Refractivity | 53.77300000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1818 | RDKit |
| 0.18 | chempirical lib | |
| Exact Mass | 190.06299418 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
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MW = 190.20 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C11H10O3.
