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4′-Tert-Butylacetophenone
CAS: 943-27-1 | C12H16O
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
943-27-1
Molecular Formula:
C12H16O
Molecular Mass:
176.26 g/mol
Names and Synonyms:
4′-Tert-Butylacetophenone
Ethanone, 1-[4-(1,1-dimethylethyl)phenyl]-
Acetophenone, 4′-tert-butyl-
1-[4-(1,1-Dimethylethyl)phenyl]ethanone
4′-tert-Butylacetophenone
p-tert-Butylacetophenone
p-tert-Butylacetylbenzene
NSC 826
4-tert-Butylphenyl methyl ketone
1-(4-tert-Butylphenyl)ethanone
4-t-Butylacetophenone
1-[4-(tert-Butyl)phenyl]ethan-1-one
Identifiers:
SMILES:
CC(=O)c1ccc(C(C)(C)C)cc1
InChI:
InChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3
Key Properties
Boiling Point
97-98 °C @ Press: 0.8 Torr
CAS Common Chemistry
Melting Point
17.7 °C
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 | 176.26 g/mol | CAS Common Chemistry |
| 176.259 g/mol | RDKit | |
| 176.120115132 g/mol | RDKit | |
| Boiling Point | 97-98 °C @ Press: 0.8 Torr | CAS Common Chemistry |
| Canonical SMILES | O=C(C1=CC=C(C=C1)C(C)(C)C)C | CAS Common Chemistry |
| InChI | InChI=1S/C12H16O/c1-9(13)10-5-7-11(8-6-10)12(2,3)4/h5-8H,1-4H3 | CAS Common Chemistry |
| InChI Key | InChIKey=UYFJYGWNYQCHOB-UHFFFAOYSA-N | CAS Common Chemistry |
| Melting Point | 17.7 °C | CAS Common Chemistry |
| Name | 4′-tert-Butylacetophenone | CAS Common Chemistry |
| Heavy Atom Count | 13 | RDKit |
| Hydrogen Bond Acceptors | 1 | RDKit |
| Hydrogen Bond Donors | 0 | RDKit |
| Rotatable Bonds | 1 | RDKit |
| Aromatic Ring Count | 1 | RDKit |
| Topological Polar Surface Area | 17.07 Ų | RDKit |
| LogP | 3.186700000000002 | RDKit |
| Molar Refractivity | 55.14650000000004 | RDKit |
