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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
Names and Synonyms:
2-Ethylanthraquinone
9,10-Anthracenedione, 2-ethyl-
Anthraquinone, 2-ethyl-
2-Ethyl-9,10-anthracenedione
2-Ethylanthraquinone
2-Ethyl-9,10-anthraquinone
β-Ethylanthraquinone
Kayacure 2-EAQ
NSC 7216
2-EAQ
2-Ethylanthracene-9,10-dione
2-Ethyl-9,10-dihydroanthracene-9,10-dione
Identifiers:
SMILES:
CCc1ccc2c(c1)C(=O)c1ccccc1C2=O
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
Key Properties
Melting Point
108-111 °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 | 236.27 g/mol | CAS Common Chemistry |
| 236.26999999999998 g/mol | RDKit | |
| 236.083729624 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 |
| Molar Refractivity | 69.12700000000002 | RDKit |
