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Molecule
Emodin
CAS: 518-82-1 · C15H10O5
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 518-82-1
- Molecular Formula
- C15H10O5
- Molecular Mass
- 270.24 g/mol
Identifiers
CAS Registry Number
518-82-1
SMILES
Cc1cc(O)c2c(c1)C(=O)c1cc(O)cc(O)c1C2=O
InChI Key
RHMXXJGYXNZAPX-UHFFFAOYSA-N
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
Names and Synonyms
- Emodin Common Name
- 3-Methyl-1,6,8-trihydroxyanthraquinone Synonym
- Emodin Synonym
- Rheum emodin Synonym
- Schuttgelb Synonym
- 4,5,7-Trihydroxy-2-methylanthraquinone Synonym
- 1,3,8-Trihydroxy-6-methylanthraquinone Synonym
- 9,10-Anthracenedione, 1,3,8-trihydroxy-6-methyl- Synonym
- Anthraquinone, 1,3,8-trihydroxy-6-methyl- Synonym
- 1,3,8-Trihydroxy-6-methyl-9,10-anthracenedione Synonym
- Frangula emodin Synonym
- Emodol Synonym
- 1,3,8-Trihydroxy-6-methyl-9,10-anthraquinone Synonym
- 1,6,8-Trihydroxy-3-methylanthraquinone Synonym
- Frangulic acid Synonym
- Archin Synonym
- NSC 408120 Synonym
- NSC 622947 Synonym
- Emodine Synonym
- 1,3,8-Trihydroxy-6-methyl-9,10-dihydroanthracene-9,10-dione Synonym
- 1,8-Dihydroxy-3-(methoxymethyl)-6-methylanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 270.24 g/mol | CAS Common Chemistry |
| 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 |
| 94.83 Ų | RDKit | |
| LogP | 1.8872199999999997 | RDKit |
| 1.8872 | RDKit | |
| Molar Refractivity | 69.4804 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0667 | RDKit |
| 0.07 | chempirical lib | |
| Exact Mass | 270.05282342 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.
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MW = 270.24 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H10O5.
