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Galangin 3-Methyl Ether
CAS: 6665-74-3 | C16H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6665-74-3
Molecular Formula:
C16H12O5
Molecular Mass:
284.27 g/mol
Names and Synonyms:
Galangin 3-Methyl Ether
4H-1-Benzopyran-4-one, 5,7-dihydroxy-3-methoxy-2-phenyl-
Flavone, 5,7-dihydroxy-3-methoxy-
5,7-Dihydroxy-3-methoxy-2-phenyl-4H-1-benzopyran-4-one
3-O-Methylgalangin
Galangin 3-methyl ether
5,7-Dihydroxy-3-methoxyflavone
Galangin 3-O-methyl ether
3-Methylgalangin
Identifiers:
SMILES:
COc1c(-c2ccccc2)oc2cc(O)cc(O)c2c1=O
InChI:
InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3
Key Properties
Melting Point
299 °C
CAS Common Chemistry
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
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5
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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40
20
0 ppm
| 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.
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.27 g/mol | CAS Common Chemistry |
| 284.26700000000005 g/mol | RDKit | |
| 284.068473484 g/mol | RDKit | |
| Canonical SMILES | O=C1C(OC)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O5/c1-20-16-14(19)13-11(18)7-10(17)8-12(13)21-15(16)9-5-3-2-4-6-9/h2-8,17-18H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=LYISDADPVOHJBJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 299 °C | CAS Common Chemistry |
| Name | Galangin 3-methyl ether | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 79.9 Ų | RDKit |
| LogP | 2.8798000000000017 | RDKit |
| Molar Refractivity | 77.80160000000002 | RDKit |
