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Molecule
Ellagic Acid
CAS: 476-66-4 · C14H6O8
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 476-66-4
- Molecular Formula
- C14H6O8
- Molecular Mass
- 302.19 g/mol
Identifiers
CAS Registry Number
476-66-4
SMILES
O=c1oc2c(O)c(O)cc3c(=O)oc4c(O)c(O)cc1c4c23
InChI Key
AFSDNFLWKVMVRB-UHFFFAOYSA-N
InChI
InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H
Names and Synonyms
- Ellagic Acid Synonym
- [1]Benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione, 2,3,7,8-tetrahydroxy- Synonym
- 2,3,7,8-Tetrahydroxy[1]benzopyrano[5,4,3-cde][1]benzopyran-5,10-dione Synonym
- C.I. 55005 Synonym
- C.I. 75270 Synonym
- Alizarine Yellow Synonym
- Benzoaric acid Synonym
- Ellagic acid Synonym
- Gallogen (astringent) Synonym
- [1,1′-Biphenyl]-2,2′-dicarboxylic acid, 4,4′,5,5′,6,6′-hexahydroxy-, di-δ-lactone Synonym
- Eleagic acid Synonym
- Gallogen Synonym
- Elagostasine Synonym
- Lagistase Synonym
- Alizarin yellow Synonym
- G 91006 Synonym
- LDN 0097519 Synonym
- Ellagic acid LT Synonym
- 2,3,7,8-Tetrahydroxy-chromeno[5,4,3-cde]chromene-5,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 302.19 g/mol | CAS Common Chemistry |
| 302.194 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/Ellagic_acid | CAS Common Chemistry |
| Canonical SMILES | O=C1OC2=C(O)C(O)=CC=3C(=O)OC=4C(O)=C(O)C=C1C4C23 | CAS Common Chemistry |
| InChI | InChI=1S/C14H6O8/c15-5-1-3-7-8-4(14(20)22-11(7)9(5)17)2-6(16)10(18)12(8)21-13(3)19/h1-2,15-18H | CAS Common Chemistry |
| InChI Key | InChIKey=AFSDNFLWKVMVRB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | >360 °C | CAS Common Chemistry |
| Name | Ellagic acid | CAS Common Chemistry |
| Heavy Atom Count | 22 | RDKit |
| Hydrogen Bond Acceptors | 8 | RDKit |
| Hydrogen Bond Donors | 4 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 4 | RDKit |
| Topological Polar Surface Area | 141.34 Ų | RDKit |
| 133.52 Ų | chempirical lib | |
| LogP | 1.3127999999999997 | RDKit |
| 1.3128 | RDKit | |
| Molar Refractivity | 73.87719999999999 cm³/mol | RDKit |
| Ring Count | 4 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 302.006267152 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
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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.
External Resources
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MW = 302.19 g/mol. Edit any field — others recompute live.
