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Molecule
Techtochrysin
CAS: 520-28-5 · C16H12O4
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 520-28-5
- Molecular Formula
- C16H12O4
- Molecular Mass
- 268.27 g/mol
Identifiers
CAS Registry Number
520-28-5
SMILES
COc1cc(O)c2c(=O)cc(-c3ccccc3)oc2c1
InChI Key
IRZVHDLBAYNPCT-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3
Names and Synonyms
- Techtochrysin Common Name
- 4H-1-Benzopyran-4-one, 5-hydroxy-7-methoxy-2-phenyl- Synonym
- Flavone, 5-hydroxy-7-methoxy- Synonym
- 5-Hydroxy-7-methoxy-2-phenyl-4H-1-benzopyran-4-one Synonym
- 5-Hydroxy-7-methoxyflavone Synonym
- Tectochrysin Synonym
- 2-Phenyl-5-hydroxy-7-methoxychromone Synonym
- 7-Methoxy-5-hydroxyflavone Synonym
- Techtochrysine Synonym
- Techtochrysin Synonym
- NSC 80687 Synonym
- 7-O-Methylchrysin Synonym
- 5-Hydroxy-7-methoxy-2-phenyl-4H-chromen-4-one Synonym
- 7-O-Methoxy Chrysin 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/Techtochrysin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=2C=C(OC)C=C(O)C12)C=3C=CC=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O4/c1-19-11-7-12(17)16-13(18)9-14(20-15(16)8-11)10-5-3-2-4-6-10/h2-9,17H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=IRZVHDLBAYNPCT-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 165 °C | CAS Common Chemistry |
| Name | Tectochrysin | CAS Common Chemistry |
| Techtochrysin | 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 |
| 55.76 Ų | chempirical lib | |
| LogP | 3.1742000000000017 | RDKit |
| 3.1742 | RDKit | |
| Molar Refractivity | 76.13680000000001 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 268.073558864 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
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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.
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.
