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Molecule
Dimesityl Ketone
CAS: 5623-45-0 · C19H22O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 5623-45-0
- Molecular Formula
- C19H22O
- Molecular Mass
- 266.38 g/mol
Identifiers
CAS Registry Number
5623-45-0
SMILES
Cc1cc(C)c(C(=O)c2c(C)cc(C)cc2C)c(C)c1
InChI Key
SKMUIZHHMAPKIV-UHFFFAOYSA-N
InChI
InChI=1S/C19H22O/c1-11-7-13(3)17(14(4)8-11)19(20)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3
Names and Synonyms
- Dimesityl Ketone Synonym
- Methanone, bis(2,4,6-trimethylphenyl)- Synonym
- Benzophenone, 2,2′,4,4′,6,6′-hexamethyl- Synonym
- Bis(2,4,6-trimethylphenyl)methanone Synonym
- Dimesityl ketone Synonym
- Mesityl ketone Synonym
- 2,2′,4,4′,6,6′-Hexamethylbenzophenone Synonym
- 2,4,6,2′,4′,6′-Hexamethylbenzophenone Synonym
- Bis(2,4,6-trimethylphenyl) ketone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 266.38 g/mol | CAS Common Chemistry |
| 266.38399999999996 g/mol | RDKit | |
| 266.384 g/mol | RDKit | |
| Boiling Point | 200 °C | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C(=CC(=CC1C)C)C)C=2C(=CC(=CC2C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C19H22O/c1-11-7-13(3)17(14(4)8-11)19(20)18-15(5)9-12(2)10-16(18)6/h7-10H,1-6H3 | CAS Common Chemistry |
| InChI Key | InChIKey=SKMUIZHHMAPKIV-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 136-137 °C | CAS Common Chemistry |
| Name | Dimesityl ketone | CAS Common Chemistry |
| Heavy Atom Count | 20 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 4.768120000000004 | RDKit |
| 4.7681 | RDKit | |
| 4.43 | chempirical lib | |
| Molar Refractivity | 84.73850000000004 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.3158 | RDKit |
| 0.32 | chempirical lib | |
| Exact Mass | 266.167065324 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
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1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
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 = 266.38 g/mol. Edit any field — others recompute live.
