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Emodin
CAS: 518-82-1 | C15H10O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
518-82-1
Molecular Formula:
C15H10O5
Molecular Mass:
270.24 g/mol
Names and Synonyms:
Emodin
3-Methyl-1,6,8-trihydroxyanthraquinone
Emodin
Rheum emodin
Schuttgelb
4,5,7-Trihydroxy-2-methylanthraquinone
1,3,8-Trihydroxy-6-methylanthraquinone
9,10-Anthracenedione, 1,3,8-trihydroxy-6-methyl-
Anthraquinone, 1,3,8-trihydroxy-6-methyl-
1,3,8-Trihydroxy-6-methyl-9,10-anthracenedione
Frangula emodin
Emodol
1,3,8-Trihydroxy-6-methyl-9,10-anthraquinone
1,6,8-Trihydroxy-3-methylanthraquinone
Frangulic acid
Archin
NSC 408120
NSC 622947
Emodine
1,3,8-Trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione
1,8-Dihydroxy-3-(methoxymethyl)-6-methylanthracene-9,10-dione
Identifiers:
SMILES:
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChI:
InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3
Key Properties
Melting Point
256-257 °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 | 270.24 g/mol | CAS Common Chemistry |
| 270.05282342 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Emodin | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=C(O)C=C(O)C2C(=O)C3=C(O)C=C(C=C13)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H10O5/c1-6-2-8-12(10(17)3-6)15(20)13-9(14(8)19)4-7(16)5-11(13)18/h2-5,16-18H,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=RHMXXJGYXNZAPX-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 256-257 °C | CAS Common Chemistry |
| Name | Emodin | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 5 | RDKit |
| Hydrogen Bond Donors | 3 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 94.83000000000001 Ų | RDKit |
| LogP | 1.8872199999999997 | RDKit |
| Molar Refractivity | 69.4804 | RDKit |
