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Molecule
Formononetin
CAS: 485-72-3 · C16H12O4
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 485-72-3
- Molecular Formula
- C16H12O4
- Molecular Mass
- 268.27 g/mol
Identifiers
CAS Registry Number
485-72-3
SMILES
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
InChI Key
HKQYGTCOTHHOMP-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3
Names and Synonyms
- Formononetin Synonym
- 4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)- Synonym
- Formononetin Synonym
- Isoflavone, 7-hydroxy-4′-methoxy- Synonym
- 7-Hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- 7-Hydroxy-4′-methoxyisoflavone Synonym
- Biochanin B Synonym
- Formononetol Synonym
- Daidzein 4′-methyl ether Synonym
- NSC 93360 Synonym
- Flavosil Synonym
- Formonetin Synonym
- 7-Hydroxy-3-(4-methoxyphenyl)chromen-4-one Synonym
- Myconate Synonym
- Formonentin Synonym
- 6-Demethoxyafromosin Synonym
- Mycotech Synonym
- Myconate HB Synonym
- Neochanin Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 268.27 g/mol | CAS Common Chemistry |
| 268.268 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Formononetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(=COC2=CC(O)=CC=C21)C=3C=CC(OC)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O4/c1-19-12-5-2-10(3-6-12)14-9-20-15-8-11(17)4-7-13(15)16(14)18/h2-9,17H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=HKQYGTCOTHHOMP-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 256.5 °C | CAS Common Chemistry |
| Name | Formononetin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 4 | RDKit |
| Hydrogen Bond Donors | 1 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 59.67 Ų | RDKit |
| LogP | 3.1742000000000017 | RDKit |
| 3.1742 | RDKit | |
| Molar Refractivity | 76.13680000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| Exact Mass | 268.073558864 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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20
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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 = 268.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O4.
