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Molecule
4-Tert-Butylbenzophenone
CAS: 22679-54-5 · C17H18O
2D Structure
3D Structure
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Basic Information
- CAS Registry Number
- 22679-54-5
- Molecular Formula
- C17H18O
- Molecular Mass
- 238.33 g/mol
Identifiers
CAS Registry Number
22679-54-5
SMILES
CC(C)(C)c1ccc(C(=O)c2ccccc2)cc1
InChI Key
DFYJCXSOGSYMAJ-UHFFFAOYSA-N
InChI
InChI=1S/C17H18O/c1-17(2,3)15-11-9-14(10-12-15)16(18)13-7-5-4-6-8-13/h4-12H,1-3H3
Names and Synonyms
- 4-Tert-Butylbenzophenone Systematic Name
- Methanone, [4-(1,1-dimethylethyl)phenyl]phenyl- Synonym
- Benzophenone, 4-tert-butyl- Synonym
- [4-(1,1-Dimethylethyl)phenyl]phenylmethanone Synonym
- 4-tert-Butylbenzophenone Synonym
- p-tert-Butylbenzophenone Synonym
- (4-(tert-Butyl)phenyl)(phenyl)methanone Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 238.33 g/mol | CAS Common Chemistry |
| Canonical SMILES | O=C(C=1C=CC=CC1)C2=CC=C(C=C2)C(C)(C)C | CAS Common Chemistry |
| InChI | InChI=1S/C17H18O/c1-17(2,3)15-11-9-14(10-12-15)16(18)13-7-5-4-6-8-13/h4-12H,1-3H3 | CAS Common Chemistry |
| InChI Key | InChIKey=DFYJCXSOGSYMAJ-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 4-tert-Butylbenzophenone | CAS Common Chemistry |
| Heavy Atom Count | 18 | 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 | 4.215100000000003 | RDKit |
| 4.2151 | RDKit | |
| Molar Refractivity | 75.01650000000005 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.2353 | RDKit |
| 0.24 | chempirical lib | |
| Exact Mass | 238.135765196 g/mol | RDKit |
| Boiling Point | 132-134 °C @ 0.1 Torr | CAS Common Chemistry |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
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200 ppm
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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 = 238.33 g/mol. Edit any field — others recompute live.
Related
Related molecules
Other compounds with formula C17H18O.
