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6,7,8-Trimethoxycoumarin
CAS: 6035-49-0 | C12H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6035-49-0
Molecular Formula:
C12H12O5
Molecular Mass:
236.22 g/mol
Names and Synonyms:
6,7,8-Trimethoxycoumarin
2H-1-Benzopyran-2-one, 6,7,8-trimethoxy-
Coumarin, 6,7,8-trimethoxy-
6,7,8-Trimethoxy-2H-1-benzopyran-2-one
Fraxetin dimethyl ether
6,7,8-Trimethoxycoumarin
7,8,9-Trimethoxycoumarin
Identifiers:
SMILES:
COc1cc2ccc(=O)oc2c(OC)c1OC
InChI:
InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3
Key Properties
Melting Point
104-105 °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 | 236.22 g/mol | CAS Common Chemistry |
| 236.22299999999996 g/mol | RDKit | |
| 236.068473484 g/mol | RDKit | |
| Canonical SMILES | O=C1OC=2C(OC)=C(OC)C(OC)=CC2C=C1 | CAS Common Chemistry |
| InChI | InChI=1S/C12H12O5/c1-14-8-6-7-4-5-9(13)17-10(7)12(16-3)11(8)15-2/h4-6H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RAYQKHLZHPFYEJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 104-105 °C | CAS Common Chemistry |
| Name | 6,7,8-Trimethoxycoumarin | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 3 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 57.900000000000006 Ų | RDKit |
| LogP | 1.8188 | RDKit |
| Molar Refractivity | 62.14000000000003 | RDKit |
