Back to Search
Molecule
Acacetin
CAS: 480-44-4 · C16H12O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 480-44-4
- Molecular Formula
- C16H12O5
- Molecular Mass
- 284.27 g/mol
Identifiers
CAS Registry Number
480-44-4
SMILES
COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1
InChI Key
DANYIYRPLHHOCZ-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3
Names and Synonyms
- Acacetin Synonym
- 4H-1-Benzopyran-4-one, 5,7-dihydroxy-2-(4-methoxyphenyl)- Synonym
- Acacetin Synonym
- Flavone, 5,7-dihydroxy-4′-methoxy- Synonym
- 5,7-Dihydroxy-2-(4-methoxyphenyl)-4H-1-benzopyran-4-one Synonym
- Buddleoflavonol Synonym
- 5,7-Dihydroxy-4′-methoxyflavone Synonym
- Linarigenin Synonym
- Apigenin 4′-methyl ether Synonym
- 4′-O-Methylapigenin Synonym
- 4′-Methylapigenin Synonym
- 2-(4-Methoxyphenyl)-5,7-dihydroxy-4H-1-benzopyran-4-one Synonym
- LY 064233 Synonym
- NSC 76061 Synonym
- 4′-O-Methyl-5,7,4′-trihydroxyflavone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 284.27 g/mol | CAS Common Chemistry |
| 284.267 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Acacetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(OC)=CC3 | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O5/c1-20-11-4-2-9(3-5-11)14-8-13(19)16-12(18)6-10(17)7-15(16)21-14/h2-8,17-18H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DANYIYRPLHHOCZ-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 263 °C | CAS Common Chemistry |
| Name | Acacetin | 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 |
| 75.99 Ų | chempirical lib | |
| LogP | 2.8798000000000012 | RDKit |
| 2.8798 | RDKit | |
| Molar Refractivity | 77.80160000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0625 | RDKit |
| 0.06 | chempirical lib | |
| Exact Mass | 284.06847348400004 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
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.
External Resources
Convert
Quick conversion
MW = 284.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O5.
