Back to Search
Quercetin
CAS: 117-39-5 | C15H10O7
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
117-39-5
Molecular Formula:
C15H10O7
Molecular Mass:
302.24 g/mol
Names and Synonyms:
Quercetin
4H-1-Benzopyran-4-one, 2-(3,4-dihydroxyphenyl)-3,5,7-trihydroxy-
Flavone, 3,3′,4′,5,7-pentahydroxy-
Flavone, 3,4′,5,5′,7-pentahydroxy-
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-1-benzopyran-4-one
C.I. 75670
Meletin
3,5,7,3′,4′-Pentahydroxyflavone
Quercetin
Quercetine
Quercetol
Quertine
Sophoretin
Xanthaurine
3,3′,4′,5,7-Pentahydroxyflavone
Cyanidelonon 1522
Quertin
NSC 57655
NSC 9219
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-benzopyran-4-one
Corvitin
Korvitin
3′-Hydroxykaempferol
LDN 0052529
Lipoflavon
3,5,7-Trihydroxy-2-(3,4-dihydroxyphenyl)-4H-chromen-4-one
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxychromen-4-one
2-(3,4-Dihydroxyphenyl)-3,5,7-trihydroxy-4H-chromen-4-one
Identifiers:
SMILES:
O=c1c(O)c(-c2ccc(O)c(O)c2)oc2cc(O)cc(O)c12
InChI:
InChI=1S/C15H10O7/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
Key Properties
Melting Point
316.5 °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 | 302.24 g/mol | CAS Common Chemistry |
| 302.23800000000006 g/mol | RDKit | |
| 302.04265266 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Quercetin | CAS Common Chemistry |
| Canonical SMILES | O=C1C(O)=C(OC=2C=C(O)C=C(O)C12)C=3C=CC(O)=C(O)C3 | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O7/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 | CAS Common Chemistry |
| InChI Key | InChIKey=REFJWTPEDVJJIY-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 316.5 °C | CAS Common Chemistry |
| Name | Quercetin | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 7 | RDKit |
| Hydrogen Bond Donors | 5 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 3 | RDKit |
| Topological Polar Surface Area | 131.36 Ų | RDKit |
| LogP | 1.988 | RDKit |
| Molar Refractivity | 76.244 | RDKit |
