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Formononetin
CAS: 485-72-3 | C16H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
485-72-3
Molecular Formula:
C16H12O4
Molecular Mass:
268.27 g/mol
Names and Synonyms:
Formononetin
4H-1-Benzopyran-4-one, 7-hydroxy-3-(4-methoxyphenyl)-
Formononetin
Isoflavone, 7-hydroxy-4′-methoxy-
7-Hydroxy-3-(4-methoxyphenyl)-4H-1-benzopyran-4-one
7-Hydroxy-4′-methoxyisoflavone
Biochanin B
Formononetol
Daidzein 4′-methyl ether
NSC 93360
Flavosil
Formonetin
7-Hydroxy-3-(4-methoxyphenyl)chromen-4-one
Myconate
Formonentin
6-Demethoxyafromosin
Mycotech
Myconate HB
Neochanin
Identifiers:
SMILES:
COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1
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
Key Properties
Melting Point
256.5 °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 | 268.27 g/mol | CAS Common Chemistry |
| 268.268 g/mol | RDKit | |
| 268.073558864 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 |
| Molar Refractivity | 76.13680000000002 | RDKit |
