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Datiscetin
CAS: 480-15-9 | C15H10O6
2D Structure
3D Structure
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Basic Information
CAS Registry Number:
480-15-9
Molecular Formula:
C15H10O6
Molecular Mass:
286.24 g/mol
Names and Synonyms:
Datiscetin
4H-1-Benzopyran-4-one, 3,5,7-trihydroxy-2-(2-hydroxyphenyl)-
Datiscetin
Flavone, 2′,3,5,7-tetrahydroxy-
3,5,7-Trihydroxy-2-(2-hydroxyphenyl)-4H-1-benzopyran-4-one
C.I. 75630
Akalbir
C.I. Natural Yellow 12
2′,3,5,7-Tetrahydroxyflavone
2-(2-Hydroxyphenyl)-3,5,7-tris(oxidanyl)chromen-4-one
Identifiers:
SMILES:
O=c1c(O)c(-c2ccccc2O)oc2cc(O)cc(O)c12
InChI:
InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H
Key Properties
Melting Point
276 °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 | 286.24 g/mol | CAS Common Chemistry |
| 286.23900000000003 g/mol | RDKit | |
| 286.04773804 g/mol | RDKit | |
| Canonical SMILES | O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC=CC3O | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O6/c16-7-5-10(18)12-11(6-7)21-15(14(20)13(12)19)8-3-1-2-4-9(8)17/h1-6,16-18,20H | CAS Common Chemistry |
| InChI Key | InChIKey=WCNLFPKXBGWWDS-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 276 °C | CAS Common Chemistry |
| Name | Datiscetin | CAS Common Chemistry |
| Heavy Atom Count | 21 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 111.13000000000001 Ų | RDKit |
| LogP | 2.2824000000000004 | RDKit |
| Molar Refractivity | 74.5792 | RDKit |
