Back to Search
Molecule
2-Ethylanthraquinone
CAS: 84-51-5 · C16H12O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84-51-5
- Molecular Formula
- C16H12O2
- Molecular Mass
- 236.27 g/mol
Identifiers
CAS Registry Number
84-51-5
SMILES
CCc1ccc2c(c1)C(=O)c1ccccc1C2=O
InChI Key
SJEBAWHUJDUKQK-UHFFFAOYSA-N
InChI
InChI=1S/C16H12O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9H,2H2,1H3
Names and Synonyms
- 2-Ethylanthraquinone Synonym
- 9,10-Anthracenedione, 2-ethyl- Synonym
- Anthraquinone, 2-ethyl- Synonym
- 2-Ethyl-9,10-anthracenedione Synonym
- 2-Ethylanthraquinone Synonym
- 2-Ethyl-9,10-anthraquinone Synonym
- β-Ethylanthraquinone Synonym
- Kayacure 2-EAQ Synonym
- NSC 7216 Synonym
- 2-EAQ Synonym
- 2-Ethylanthracene-9,10-dione Synonym
- 2-Ethyl-9,10-dihydroanthracene-9,10-dione Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 236.27 g/mol | CAS Common Chemistry |
| 236.26999999999998 g/mol | RDKit | |
| Wikipedia Url | https://en.wikipedia.org/wiki/2-Ethylanthraquinone | CAS Common Chemistry |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C3=CC(=CC=C13)CC | CAS Common Chemistry |
| InChI | InChI=1S/C16H12O2/c1-2-10-7-8-13-14(9-10)16(18)12-6-4-3-5-11(12)15(13)17/h3-9H,2H2,1H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SJEBAWHUJDUKQK-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 108-111 °C | CAS Common Chemistry |
| Name | 2-Ethylanthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 18 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.024400000000001 | RDKit |
| 3.0244 | RDKit | |
| Molar Refractivity | 69.12700000000002 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.125 | RDKit |
| 0.12 | chempirical lib | |
| Exact Mass | 236.083729624 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.
External Resources
Convert
Quick conversion
MW = 236.27 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C16H12O2.
