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9,9-Dimethyl-9H-Xanthene
CAS: 19814-75-6 | C15H14O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
19814-75-6
Molecular Formula:
C15H14O
Molecular Mass:
210.28 g/mol
Names and Synonyms:
9,9-Dimethyl-9H-Xanthene
9H-Xanthene, 9,9-dimethyl-
Xanthene, 9,9-dimethyl-
9,9-Dimethyl-9H-xanthene
9,9-Dimethylxanthene
Identifiers:
SMILES:
CC1(C)c2ccccc2Oc2ccccc21
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
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 | 210.28 g/mol | CAS Common Chemistry |
| 210.27599999999998 g/mol | RDKit | |
| 210.104465068 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 |
| Molar Refractivity | 65.08600000000004 | RDKit |
