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Molecule
10,10-Dimethyl-9(10H)-Anthracenone
CAS: 5447-86-9 · C16H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 5447-86-9
- Molecular Formula
- C16H14O
- Molecular Mass
- 222.29 g/mol
Identifiers
CAS Registry Number
5447-86-9
SMILES
CC1(C)c2ccccc2C(=O)c2ccccc21
InChI Key
GWFCYDIAPRIMLA-UHFFFAOYSA-N
InChI
InChI=1S/C16H14O/c1-16(2)13-9-5-3-7-11(13)15(17)12-8-4-6-10-14(12)16/h3-10H,1-2H3
Names and Synonyms
- 10,10-Dimethyl-9(10H)-Anthracenone Systematic Name
- 9(10H)-Anthracenone, 10,10-dimethyl- Synonym
- Anthrone, 10,10-dimethyl- Synonym
- 10,10-Dimethyl-9(10H)-anthracenone Synonym
- 10,10-Dimethylanthrone Synonym
- 10,10-Dimethyl-9-anthrone Synonym
- NSC 17539 Synonym
- 10,10-Dimethyl-10H-anthracen-9-one Synonym
- 10,10-Dimethyl-9,10-dihydroanthracen-9-one Synonym
- 10,10-Dimethylanthracen-9-one Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 222.29 g/mol | CAS Common Chemistry |
| 222.28699999999998 g/mol | RDKit | |
| 222.287 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(C=3C=CC=CC13)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C16H14O/c1-16(2)13-9-5-3-7-11(13)15(17)12-8-4-6-10-14(12)16/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=GWFCYDIAPRIMLA-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 99.5-100.5 °C | CAS Common Chemistry |
| Name | 10,10-Dimethyl-9(10H)-anthracenone | CAS Common Chemistry |
| Heavy Atom Count | 17 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.5569000000000024 | RDKit |
| 3.5569 | RDKit | |
| Molar Refractivity | 68.44450000000003 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.1875 | RDKit |
| 0.19 | chempirical lib | |
| Exact Mass | 222.104465068 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
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MW = 222.29 g/mol. Edit any field — others recompute live.
