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Molecule
7-Ethoxy-4-Methylcoumarin
CAS: 87-05-8 · C12H12O3
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 87-05-8
- Molecular Formula
- C12H12O3
- Molecular Mass
- 204.22 g/mol
Identifiers
CAS Registry Number
87-05-8
SMILES
CCOc1ccc2c(C)cc(=O)oc2c1
InChI Key
NKRISXMDKXBVRJ-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3
Names and Synonyms
- 7-Ethoxy-4-Methylcoumarin Systematic Name
- 2H-1-Benzopyran-2-one, 7-ethoxy-4-methyl- Synonym
- Coumarin, 7-ethoxy-4-methyl- Synonym
- 7-Ethoxy-4-methyl-2H-1-benzopyran-2-one Synonym
- 7-Ethoxy-4-methylcoumarin Synonym
- 4-Methylumbelliferone ethyl ether Synonym
- 4-Methyl-7-ethoxycoumarin Synonym
- NSC 60561 Synonym
- 7-Ethoxy-4-methyl-2H-chromen-2-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 204.22 g/mol | CAS Common Chemistry |
| 204.22499999999997 g/mol | RDKit | |
| 204.225 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(OCC)C=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O3/c1-3-14-9-4-5-10-8(2)6-12(13)15-11(10)7-9/h4-7H,3H2,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=NKRISXMDKXBVRJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 106-108 °C @ Solvent: Chloroform, Methanol | CAS Common Chemistry |
| Name | 7-Ethoxy-4-methylcoumarin | CAS Common Chemistry |
| Heavy Atom Count | 15 | RDKit |
| Hydrogen Bond Acceptors | 3 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 39.44 Ų | RDKit |
| 35.53 Ų | chempirical lib | |
| LogP | 2.500120000000001 | RDKit |
| 2.5001 | RDKit | |
| Molar Refractivity | 58.39000000000002 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 204.078644244 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
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200 ppm
180
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| 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 = 204.22 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C12H12O3.
