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Quercetin Dihydrate
CAS: 6151-25-3 | C15H14O9
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
6151-25-3
Molecular Formula:
C15H14O9
Molecular Mass:
338.27 g/mol
Names and Synonyms:
Quercetin Dihydrate
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, hydrate (1:2)
Flavone, 3,3′,4′,5,7-pentahydroxy-, dihydrate
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-, dihydrate
Quercetin dihydrate
3,3′,4′,5,7-Pentahydroxyflavone dihydrate
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one dihydrate
Identifiers:
SMILES:
O.O.O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChI:
InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2
Key Properties
Density
1.68 g/cm³
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 | 338.27 g/mol | CAS Common Chemistry |
| 338.2680000000001 g/mol | RDKit | |
| 338.063782028 g/mol | RDKit | |
| Density | 1.68 g/cm³ | CAS Common Chemistry |
| 1.680 g/cm3 | CAS Common Chemistry | |
| Canonical SMILES | O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3.O | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O7.2H2O/c16-7-4-10(19)12-11(5-7)22-15(14(21)13(12)20)6-1-2-8(17)9(18)3-6;;/h1-5,16-19,21H;2*1H2 | CAS Common Chemistry |
| InChI Key | InChIKey=GMGIWEZSKCNYSW-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | Quercetin dihydrate | CAS Common Chemistry |
| Heavy Atom Count | 24 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 194.35999999999996 Ų | RDKit |
| LogP | 0.33859999999999985 | RDKit |
| Molar Refractivity | 83.47159999999998 | RDKit |
