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Molecule
6,7-Dimethoxy-4-Methyl-2H-1-Benzopyran-2-One
CAS: 4281-40-7 · C12H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 4281-40-7
- Molecular Formula
- C12H12O4
- Molecular Mass
- 220.22 g/mol
Identifiers
CAS Registry Number
4281-40-7
SMILES
COc1cc2oc(=O)cc(C)c2cc1OC
InChI Key
GBYDSYPGGDKWGZ-UHFFFAOYSA-N
InChI
InChI=1S/C12H12O4/c1-7-4-12(13)16-9-6-11(15-3)10(14-2)5-8(7)9/h4-6H,1-3H3
Names and Synonyms
- 6,7-Dimethoxy-4-Methyl-2H-1-Benzopyran-2-One Synonym
- 2H-1-Benzopyran-2-one, 6,7-dimethoxy-4-methyl- Synonym
- Coumarin, 6,7-dimethoxy-4-methyl- Synonym
- 6,7-Dimethoxy-4-methyl-2H-1-benzopyran-2-one Synonym
- 4-Methyl-6,7-dimethoxycoumarin Synonym
- 6,7-Dimethoxy-4-methylcoumarin Synonym
- NSC 688797 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 220.22 g/mol | CAS Common Chemistry |
| 220.22399999999996 g/mol | RDKit | |
| 220.224 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C=C(OC)C(OC)=CC2C(=C1)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O4/c1-7-4-12(13)16-9-6-11(15-3)10(14-2)5-8(7)9/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GBYDSYPGGDKWGZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 144 °C | CAS Common Chemistry |
| Name | 6,7-Dimethoxy-4-methyl-2H-1-benzopyran-2-one | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 48.67 Ų | RDKit |
| 44.76 Ų | chempirical lib | |
| LogP | 2.11862 | RDKit |
| 2.1186 | RDKit | |
| Molar Refractivity | 60.32500000000003 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.25 | RDKit |
| Exact Mass | 220.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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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 = 220.22 g/mol. Edit any field — others recompute live.
