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Molecule
9,9-Dimethyl-9H-Xanthene
CAS: 19814-75-6 · C15H14O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 19814-75-6
- Molecular Formula
- C15H14O
- Molecular Mass
- 210.28 g/mol
Identifiers
CAS Registry Number
19814-75-6
SMILES
CC1(C)c2ccccc2Oc2ccccc21
InChI Key
MTVNAPYHLASOSX-UHFFFAOYSA-N
InChI
InChI=1S/C15H14O/c1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3
Names and Synonyms
- 9,9-Dimethyl-9H-Xanthene Systematic Name
- 9H-Xanthene, 9,9-dimethyl- Synonym
- Xanthene, 9,9-dimethyl- Synonym
- 9,9-Dimethyl-9H-xanthene Synonym
- 9,9-Dimethylxanthene Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 210.28 g/mol | CAS Common Chemistry |
| 210.27599999999998 g/mol | RDKit | |
| 210.276 g/mol | RDKit | |
| Canonical SMILES | O1C=2C=CC=CC2C(C=3C=CC=CC13)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C15H14O/c1-15(2)11-7-3-5-9-13(11)16-14-10-6-4-8-12(14)15/h3-10H,1-2H3 | CAS Common Chemistry |
| InChI Key | InChIKey=MTVNAPYHLASOSX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 9,9-Dimethyl-9H-xanthene | CAS Common Chemistry |
| Heavy Atom Count | 16 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 0 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 9.23 Ų | RDKit |
| LogP | 4.118200000000003 | RDKit |
| 4.1182 | RDKit | |
| Molar Refractivity | 65.08600000000004 cm³/mol | RDKit |
| Ring Count | 3 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2 | RDKit |
| Exact Mass | 210.104465068 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
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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 = 210.28 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C15H14O.
