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6,7-Dimethoxy-4-Methyl-2H-1-Benzopyran-2-One
CAS: 4281-40-7 | C12H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
4281-40-7
Molecular Formula:
C12H12O4
Molecular Mass:
220.22 g/mol
Names and Synonyms:
6,7-Dimethoxy-4-Methyl-2H-1-Benzopyran-2-One
2H-1-Benzopyran-2-one, 6,7-dimethoxy-4-methyl-
Coumarin, 6,7-dimethoxy-4-methyl-
6,7-Dimethoxy-4-methyl-2H-1-benzopyran-2-one
4-Methyl-6,7-dimethoxycoumarin
6,7-Dimethoxy-4-methylcoumarin
NSC 688797
Identifiers:
SMILES:
COc1cc2oc(=O)cc(C)c2cc1OC
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
Key Properties
Melting Point
144 °C
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 | 220.22 g/mol | CAS Common Chemistry |
| 220.22399999999996 g/mol | RDKit | |
| 220.073558864 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 |
| LogP | 2.11862 | RDKit |
| Molar Refractivity | 60.32500000000003 | RDKit |
