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Molecule
2-Tert-Butylanthraquinone
CAS: 84-47-9 · C18H16O2
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 84-47-9
- Molecular Formula
- C18H16O2
- Molecular Mass
- 264.32 g/mol
Identifiers
CAS Registry Number
84-47-9
SMILES
CC(C)(C)c1ccc2c(c1)C(=O)c1ccccc1C2=O
InChI Key
YTPSFXZMJKMUJE-UHFFFAOYSA-N
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
Names and Synonyms
- 2-Tert-Butylanthraquinone Synonym
- 9,10-Anthracenedione, 2-(1,1-dimethylethyl)- Synonym
- Anthraquinone, 2-tert-butyl- Synonym
- 2-(1,1-Dimethylethyl)-9,10-anthracenedione Synonym
- 2-tert-Butylanthraquinone Synonym
- β-tert-Butylanthraquinone Synonym
- 2-tert-Butyl-9,10-anthraquinone Synonym
- NSC 30548 Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 264.32 g/mol | CAS Common Chemistry |
| 264.324 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 |
| 3.7595 | RDKit | |
| Molar Refractivity | 78.44900000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2222 | RDKit |
| 0.22 | chempirical lib | |
| Exact Mass | 264.115029752 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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| Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
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20
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| Shift (ppm) | DEPT | Assignment |
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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 = 264.32 g/mol. Edit any field — others recompute live.
