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4-Tert-Butylbenzophenone
CAS: 22679-54-5 | C17H18O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
22679-54-5
Molecular Formula:
C17H18O
Molecular Mass:
238.33 g/mol
Names and Synonyms:
4-Tert-Butylbenzophenone
Methanone, [4-(1,1-dimethylethyl)phenyl]phenyl-
Benzophenone, 4-tert-butyl-
[4-(1,1-Dimethylethyl)phenyl]phenylmethanone
4-tert-Butylbenzophenone
p-tert-Butylbenzophenone
(4-(tert-Butyl)phenyl)(phenyl)methanone
Identifiers:
SMILES:
CC(C)(C)c1ccc(C(=O)c2ccccc2)cc1
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
Key Properties
Boiling Point
132-134 °C @ Press: 0.1 Torr
CAS Common Chemistry
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 | 238.33 g/mol | CAS Common Chemistry |
| 238.135765196 g/mol | RDKit | |
| Boiling Point | 132-134 °C @ Press: 0.1 Torr | 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 |
| Molar Refractivity | 75.01650000000005 | RDKit |
