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2-Tert-Butylanthraquinone
CAS: 84-47-9 | C18H16O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
84-47-9
Molecular Formula:
C18H16O2
Molecular Mass:
264.32 g/mol
Names and Synonyms:
2-Tert-Butylanthraquinone
9,10-Anthracenedione, 2-(1,1-dimethylethyl)-
Anthraquinone, 2-tert-butyl-
2-(1,1-Dimethylethyl)-9,10-anthracenedione
2-tert-Butylanthraquinone
β-tert-Butylanthraquinone
2-tert-Butyl-9,10-anthraquinone
NSC 30548
Identifiers:
SMILES:
CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChI:
InChI=1S/C18H16O2/c1-18(2,3)11-8-9-14-15(10-11)17(20)13-7-5-4-6-12(13)16(14)19/h4-10H,1-3H3
Key Properties
Melting Point
98 °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 | 264.32 g/mol | CAS Common Chemistry |
| 264.324 g/mol | RDKit | |
| 264.115029752 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C3=CC(=CC=C13)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C18H16O2/c1-18(2,3)11-8-9-14-15(10-11)17(20)13-7-5-4-6-12(13)16(14)19/h4-10H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=YTPSFXZMJKMUJE-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 98 °C | CAS Common Chemistry |
| Name | 2-tert-Butylanthraquinone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 2 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 34.14 Ų | RDKit |
| LogP | 3.7595000000000027 | RDKit |
| Molar Refractivity | 78.44900000000004 | RDKit |
